 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Trans_Neu_CuCl_3.com
 Output=ala_RR_Trans_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-19759.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     19761.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Aug  2 10:01:59 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ------------------------------------
 Ala_RR_Trans_Neu_CuCl_3 from scratch
 ------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.16644   1.14155   2.23458 
 C                    -2.16566   1.0309    1.09198 
 H                    -4.17537   0.98039   1.87509 
 H                    -3.10846   2.13459   2.66687 
 H                    -2.95263   0.41089   3.00961 
 C                    -2.20015  -0.31369   0.39677 
 N                    -0.78269   1.30816   1.51671 
 H                    -2.42957   1.75229   0.32142 
 H                    -0.61804   2.30462   1.49807 
 H                    -0.65855   1.02766   2.48089 
 O                    -3.41254  -0.7542    0.17162 
 H                    -3.37987  -1.5869   -0.31072 
 O                    -1.20445  -0.90856   0.04141 
 H                     3.19776  -1.1409   -1.52343 
 O                     1.93544   0.74727   0.6349 
 H                     3.03502  -2.80467   0.3092 
 C                     2.36684  -1.09723  -0.82632 
 C                     2.71906  -0.109     0.25277 
 C                     2.14511  -2.47969  -0.21673 
 O                     3.90643  -0.25387   0.75887 
 H                     1.9382   -3.19095  -1.00934 
 H                     4.06426   0.38517   1.46288 
 H                     1.39703  -0.07628  -2.31866 
 N                     1.15034  -0.59792  -1.48801 
 H                     0.59499  -1.37573  -1.81238 
 H                     1.30951  -2.46951   0.47634 
 Cu                    0.12409   0.73872  -0.2709 
 Cl                   -0.46245   1.5994   -1.7869 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          14           1           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          16           1          12          12          12          16
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1           1           1          14           1           1          63          35
 AtmWgt=   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           1           1           2           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Mon Aug  2 10:01:59 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5229         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0831         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0846         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0864         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5141         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.473          calculate D2E/DX2 analytically  !
 ! R7    R(2,8)                  1.088          calculate D2E/DX2 analytically  !
 ! R8    R(6,11)                 1.3094         calculate D2E/DX2 analytically  !
 ! R9    R(6,13)                 1.2131         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0101         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0118         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0838         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9629         calculate D2E/DX2 analytically  !
 ! R14   R(14,17)                1.0855         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.222          calculate D2E/DX2 analytically  !
 ! R16   R(15,27)                2.0252         calculate D2E/DX2 analytically  !
 ! R17   R(16,19)                1.0836         calculate D2E/DX2 analytically  !
 ! R18   R(17,18)                1.505          calculate D2E/DX2 analytically  !
 ! R19   R(17,19)                1.5271         calculate D2E/DX2 analytically  !
 ! R20   R(17,24)                1.4721         calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.2988         calculate D2E/DX2 analytically  !
 ! R22   R(19,21)                1.0849         calculate D2E/DX2 analytically  !
 ! R23   R(19,26)                1.0857         calculate D2E/DX2 analytically  !
 ! R24   R(20,22)                0.9638         calculate D2E/DX2 analytically  !
 ! R25   R(23,24)                1.0114         calculate D2E/DX2 analytically  !
 ! R26   R(24,25)                1.0093         calculate D2E/DX2 analytically  !
 ! R27   R(24,27)                2.0787         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                1.8393         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.6282         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.2945         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.9185         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.561          calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.665          calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.7185         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              113.2065         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.765          calculate D2E/DX2 analytically  !
 ! A9    A(1,2,8)              108.8916         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,7)              108.7193         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,8)              104.9568         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,8)              107.8864         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,11)             113.5029         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,13)             123.4559         calculate D2E/DX2 analytically  !
 ! A15   A(11,6,13)            122.9994         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.4741         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.7413         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)              96.3016         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.7274         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             100.5336         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            133.4998         calculate D2E/DX2 analytically  !
 ! A22   A(6,11,12)            110.2216         calculate D2E/DX2 analytically  !
 ! A23   A(18,15,27)           115.5133         calculate D2E/DX2 analytically  !
 ! A24   A(14,17,18)           107.9224         calculate D2E/DX2 analytically  !
 ! A25   A(14,17,19)           109.3347         calculate D2E/DX2 analytically  !
 ! A26   A(14,17,24)           110.9501         calculate D2E/DX2 analytically  !
 ! A27   A(18,17,19)           110.0113         calculate D2E/DX2 analytically  !
 ! A28   A(18,17,24)           107.0355         calculate D2E/DX2 analytically  !
 ! A29   A(19,17,24)           111.5004         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,17)           122.2923         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,20)           122.8564         calculate D2E/DX2 analytically  !
 ! A32   A(17,18,20)           114.8402         calculate D2E/DX2 analytically  !
 ! A33   A(16,19,17)           110.2437         calculate D2E/DX2 analytically  !
 ! A34   A(16,19,21)           108.3376         calculate D2E/DX2 analytically  !
 ! A35   A(16,19,26)           108.9695         calculate D2E/DX2 analytically  !
 ! A36   A(17,19,21)           109.2431         calculate D2E/DX2 analytically  !
 ! A37   A(17,19,26)           110.9835         calculate D2E/DX2 analytically  !
 ! A38   A(21,19,26)           109.0116         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,22)           111.1232         calculate D2E/DX2 analytically  !
 ! A40   A(17,24,23)           110.0316         calculate D2E/DX2 analytically  !
 ! A41   A(17,24,25)           109.7417         calculate D2E/DX2 analytically  !
 ! A42   A(17,24,27)           111.2781         calculate D2E/DX2 analytically  !
 ! A43   A(23,24,25)           105.5295         calculate D2E/DX2 analytically  !
 ! A44   A(23,24,27)           105.6431         calculate D2E/DX2 analytically  !
 ! A45   A(25,24,27)           114.3348         calculate D2E/DX2 analytically  !
 ! A46   A(7,27,15)             90.25           calculate D2E/DX2 analytically  !
 ! A47   A(7,27,24)            153.2328         calculate D2E/DX2 analytically  !
 ! A48   A(7,27,28)            116.1317         calculate D2E/DX2 analytically  !
 ! A49   A(15,27,24)            79.8069         calculate D2E/DX2 analytically  !
 ! A50   A(15,27,28)           130.6835         calculate D2E/DX2 analytically  !
 ! A51   A(24,27,28)            88.6095         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -58.8787         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,7)            177.1624         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,8)             57.4499         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)           -178.3605         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,7)             57.6806         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,8)            -62.0319         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             61.7834         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,7)            -62.1755         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,8)            178.112          calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,11)            43.4253         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,13)          -138.8678         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,6,11)           169.5688         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,6,13)           -12.7243         calculate D2E/DX2 analytically  !
 ! D14   D(8,2,6,11)           -75.2058         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,6,13)           102.5011         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,7,9)            -84.7387         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,7,10)            30.8787         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,27)           171.7208         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,7,9)            148.8626         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,7,10)           -95.5201         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,7,27)            45.322          calculate D2E/DX2 analytically  !
 ! D22   D(8,2,7,9)             35.5526         calculate D2E/DX2 analytically  !
 ! D23   D(8,2,7,10)           151.17           calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,27)           -67.9879         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,11,12)          177.0876         calculate D2E/DX2 analytically  !
 ! D26   D(13,6,11,12)          -0.6313         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,15)         -167.1295         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,27,24)          -99.7294         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,27,28)           56.1309         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,27,15)           81.6664         calculate D2E/DX2 analytically  !
 ! D31   D(9,7,27,24)          149.0666         calculate D2E/DX2 analytically  !
 ! D32   D(9,7,27,28)          -55.0732         calculate D2E/DX2 analytically  !
 ! D33   D(10,7,27,15)         -42.1505         calculate D2E/DX2 analytically  !
 ! D34   D(10,7,27,24)          25.2496         calculate D2E/DX2 analytically  !
 ! D35   D(10,7,27,28)        -178.8901         calculate D2E/DX2 analytically  !
 ! D36   D(27,15,18,17)          0.4718         calculate D2E/DX2 analytically  !
 ! D37   D(27,15,18,20)       -178.2504         calculate D2E/DX2 analytically  !
 ! D38   D(18,15,27,7)         144.7421         calculate D2E/DX2 analytically  !
 ! D39   D(18,15,27,24)        -10.2685         calculate D2E/DX2 analytically  !
 ! D40   D(18,15,27,28)        -89.4861         calculate D2E/DX2 analytically  !
 ! D41   D(14,17,18,15)        133.68           calculate D2E/DX2 analytically  !
 ! D42   D(14,17,18,20)        -47.5029         calculate D2E/DX2 analytically  !
 ! D43   D(19,17,18,15)       -107.103          calculate D2E/DX2 analytically  !
 ! D44   D(19,17,18,20)         71.7141         calculate D2E/DX2 analytically  !
 ! D45   D(24,17,18,15)         14.199          calculate D2E/DX2 analytically  !
 ! D46   D(24,17,18,20)       -166.9839         calculate D2E/DX2 analytically  !
 ! D47   D(14,17,19,16)         59.9307         calculate D2E/DX2 analytically  !
 ! D48   D(14,17,19,21)        -59.0104         calculate D2E/DX2 analytically  !
 ! D49   D(14,17,19,26)       -179.2374         calculate D2E/DX2 analytically  !
 ! D50   D(18,17,19,16)        -58.4197         calculate D2E/DX2 analytically  !
 ! D51   D(18,17,19,21)       -177.3608         calculate D2E/DX2 analytically  !
 ! D52   D(18,17,19,26)         62.4122         calculate D2E/DX2 analytically  !
 ! D53   D(24,17,19,16)       -177.0117         calculate D2E/DX2 analytically  !
 ! D54   D(24,17,19,21)         64.0472         calculate D2E/DX2 analytically  !
 ! D55   D(24,17,19,26)        -56.1798         calculate D2E/DX2 analytically  !
 ! D56   D(14,17,24,23)        -21.5854         calculate D2E/DX2 analytically  !
 ! D57   D(14,17,24,25)         94.1117         calculate D2E/DX2 analytically  !
 ! D58   D(14,17,24,27)       -138.3286         calculate D2E/DX2 analytically  !
 ! D59   D(18,17,24,23)         95.9273         calculate D2E/DX2 analytically  !
 ! D60   D(18,17,24,25)       -148.3756         calculate D2E/DX2 analytically  !
 ! D61   D(18,17,24,27)        -20.8158         calculate D2E/DX2 analytically  !
 ! D62   D(19,17,24,23)       -143.7163         calculate D2E/DX2 analytically  !
 ! D63   D(19,17,24,25)        -28.0192         calculate D2E/DX2 analytically  !
 ! D64   D(19,17,24,27)         99.5405         calculate D2E/DX2 analytically  !
 ! D65   D(15,18,20,22)          0.7328         calculate D2E/DX2 analytically  !
 ! D66   D(17,18,20,22)       -178.0769         calculate D2E/DX2 analytically  !
 ! D67   D(17,24,27,7)         -52.183          calculate D2E/DX2 analytically  !
 ! D68   D(17,24,27,15)         17.5365         calculate D2E/DX2 analytically  !
 ! D69   D(17,24,27,28)        149.3643         calculate D2E/DX2 analytically  !
 ! D70   D(23,24,27,7)        -171.5753         calculate D2E/DX2 analytically  !
 ! D71   D(23,24,27,15)       -101.8558         calculate D2E/DX2 analytically  !
 ! D72   D(23,24,27,28)         29.972          calculate D2E/DX2 analytically  !
 ! D73   D(25,24,27,7)          72.8441         calculate D2E/DX2 analytically  !
 ! D74   D(25,24,27,15)        142.5636         calculate D2E/DX2 analytically  !
 ! D75   D(25,24,27,28)        -85.6086         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    164 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 10:01:59 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.166440    1.141550    2.234580
      2          6           0       -2.165660    1.030900    1.091980
      3          1           0       -4.175370    0.980390    1.875090
      4          1           0       -3.108460    2.134590    2.666870
      5          1           0       -2.952630    0.410890    3.009610
      6          6           0       -2.200150   -0.313690    0.396770
      7          7           0       -0.782690    1.308160    1.516710
      8          1           0       -2.429570    1.752290    0.321420
      9          1           0       -0.618040    2.304620    1.498070
     10          1           0       -0.658550    1.027660    2.480890
     11          8           0       -3.412540   -0.754200    0.171620
     12          1           0       -3.379870   -1.586900   -0.310720
     13          8           0       -1.204450   -0.908560    0.041410
     14          1           0        3.197760   -1.140900   -1.523430
     15          8           0        1.935440    0.747270    0.634900
     16          1           0        3.035020   -2.804670    0.309200
     17          6           0        2.366840   -1.097230   -0.826320
     18          6           0        2.719060   -0.109000    0.252770
     19          6           0        2.145110   -2.479690   -0.216730
     20          8           0        3.906430   -0.253870    0.758870
     21          1           0        1.938200   -3.190950   -1.009340
     22          1           0        4.064260    0.385170    1.462880
     23          1           0        1.397030   -0.076280   -2.318660
     24          7           0        1.150340   -0.597920   -1.488010
     25          1           0        0.594990   -1.375730   -1.812380
     26          1           0        1.309510   -2.469510    0.476340
     27         29           0        0.124090    0.738720   -0.270900
     28         17           0       -0.462450    1.599400   -1.786900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522938   0.000000
     3  H    1.083118   2.157486   0.000000
     4  H    1.084604   2.141794   1.759940   0.000000
     5  H    1.086393   2.163571   1.762543   1.764340   0.000000
     6  C    2.535544   1.514077   2.785959   3.460124   2.813925
     7  N    2.495067   1.473049   3.427265   2.723061   2.782532
     8  H    2.139197   1.088033   2.461207   2.471473   3.049477
     9  H    2.896467   2.045092   3.814489   2.756301   3.364711
    10  H    2.522529   2.049503   3.568929   2.694799   2.433671
    11  O    2.812514   2.363970   2.548043   3.829340   3.102118
    12  H    3.737452   3.208543   3.464327   4.773803   3.898498
    13  O    3.586412   2.406060   3.969494   4.447365   3.688806
    14  H    7.735325   6.350068   8.391237   8.249598   7.796397
    15  O    5.361307   4.136229   6.239745   5.611995   5.444780
    16  H    7.598542   6.509333   8.292672   8.227833   7.313275
    17  C    6.708087   5.362124   7.376627   7.254374   6.729454
    18  C    6.334868   5.085679   7.166021   6.694891   6.327600
    19  C    6.880034   5.711366   7.503088   7.563513   6.689669
    20  O    7.358696   6.215454   8.251354   7.652051   7.249444
    21  H    7.439820   6.251498   7.943283   8.206380   7.283229
    22  H    7.310995   6.274268   8.271379   7.480506   7.185387
    23  H    6.560515   5.054807   7.053774   7.074100   6.895458
    24  N    5.959700   4.506136   6.493434   6.547291   6.170952
    25  H    6.071486   4.674223   6.473413   6.789814   6.247336
    26  H    6.013758   4.970784   6.628893   6.746452   5.734108
    27  Cu   4.155393   2.680628   4.811344   4.585665   4.509482
    28  Cl   4.867596   3.392944   5.251583   5.208058   5.533540
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.427726   0.000000
     8  H    2.080044   2.082831   0.000000
     9  H    3.251381   1.010143   2.229622   0.000000
    10  H    2.918785   1.011797   2.885292   1.611894   0.000000
    11  O    1.309439   3.602597   2.696509   4.350297   4.011510
    12  H    1.874392   4.297234   3.528861   5.103269   4.694102
    13  O    1.213083   2.695967   2.942694   3.576347   3.161964
    14  H    5.788685   5.575332   6.590968   5.963338   5.967274
    15  O    4.276149   2.912116   4.490172   3.112983   3.196104
    16  H    5.798246   5.740066   7.115320   6.392425   5.748517
    17  C    4.792419   4.603828   5.695842   5.087719   4.960421
    18  C    4.925572   3.983483   5.475172   4.302624   4.202947
    19  C    4.893794   5.091624   6.255154   5.784908   5.238241
    20  O    6.117599   5.000211   6.660401   5.250059   5.044474
    21  H    5.232754   5.833195   6.729336   6.559174   6.059826
    22  H    6.392795   4.934342   6.733630   5.060579   4.873815
    23  H    4.513272   4.623626   4.995654   4.929160   5.336644
    24  N    3.854733   4.049455   4.649008   4.524221   4.654757
    25  H    3.717671   4.492673   4.846192   5.096616   5.077383
    26  H    4.119661   4.441898   5.641659   5.248971   4.485719
    27  Cu   2.637317   2.083761   2.810578   2.476299   2.875476
    28  Cl   3.383479   3.331848   2.887551   3.363417   4.310380
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962865   0.000000
    13  O    2.217305   2.305774   0.000000
    14  H    6.835115   6.703342   4.677837   0.000000
    15  O    5.574041   5.881757   3.599016   3.133213   0.000000
    16  H    6.767155   6.558817   4.651887   2.480554   3.732484
    17  C    5.874929   5.790535   3.680036   1.085494   2.392373
    18  C    6.165986   6.300687   4.009726   2.109232   1.221999
    19  C    5.832290   5.597438   3.708725   2.146601   3.344025
    20  O    7.359519   7.484060   5.202352   2.549104   2.214148
    21  H    5.996902   5.598474   4.023634   2.460383   4.267682
    22  H    7.672552   7.902518   5.608353   3.463778   2.312691
    23  H    5.458300   5.397460   3.609753   2.237953   3.113139
    24  N    4.857846   4.784025   2.825006   2.118493   2.632995
    25  H    4.514737   4.254302   2.625408   2.629268   3.506154
    26  H    5.033180   4.836192   2.990940   3.054468   3.280945
    27  Cu   3.864245   4.205690   2.139179   3.814348   2.025225
    28  Cl   4.251854   4.565408   3.191104   4.579934   3.512993
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.156669   0.000000
    18  C    2.714710   1.505022   0.000000
    19  C    1.083584   1.527076   2.483952   0.000000
    20  O    2.732790   2.365253   1.298835   3.001386   0.000000
    21  H    1.758060   2.144969   3.420684   1.084865   3.953092
    22  H    3.544770   3.212348   1.875669   3.835577   0.963801
    23  H    4.127078   2.051816   2.891554   3.279346   3.974898
    24  N    3.413463   1.472079   2.393792   2.479270   3.572516
    25  H    3.535070   2.046785   3.221975   2.483485   4.339992
    26  H    1.765688   2.167492   2.758409   1.085669   3.425329
    27  Cu   4.622298   2.951124   2.779699   3.800739   4.043731
    28  Cl   6.001813   4.024849   4.147396   5.089575   5.385412
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.839487   0.000000
    23  H    3.421747   4.650494   0.000000
    24  N    2.752027   4.262059   1.011407   0.000000
    25  H    2.396687   5.085659   1.608775   1.009266   0.000000
    26  H    1.767193   4.087922   3.680657   2.717877   2.635362
    27  Cu   4.390740   4.319251   2.545176   2.078738   2.658723
    28  Cl   5.414349   5.703203   2.558972   2.742014   3.157567
                   26         27         28
    26  H    0.000000
    27  Cu   3.500904   0.000000
    28  Cl   4.981779   1.839308   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.679444   -1.472413   -0.632898
      2          6           0        2.489183   -0.536464   -0.469752
      3          1           0        4.541658   -1.089580   -0.100758
      4          1           0        3.930681   -1.552668   -1.684945
      5          1           0        3.448360   -2.463651   -0.253034
      6          6           0        2.086917   -0.329097    0.975104
      7          7           0        1.307874   -0.978655   -1.230575
      8          1           0        2.766853    0.452432   -0.828638
      9          1           0        1.375820   -0.645439   -2.181753
     10          1           0        1.300304   -1.988459   -1.293610
     11          8           0        3.103985   -0.145249    1.779098
     12          1           0        2.793775    0.026421    2.674311
     13          8           0        0.933656   -0.292166    1.349528
     14          1           0       -3.613566    0.663993    0.810371
     15          8           0       -1.580263   -0.606480   -1.206706
     16          1           0       -3.506321   -1.592722    1.834521
     17          6           0       -2.682184    0.106734    0.793430
     18          6           0       -2.595636   -0.610631   -0.526793
     19          6           0       -2.676596   -0.903591    1.938494
     20          8           0       -3.672027   -1.250478   -0.871685
     21          1           0       -2.786341   -0.376911    2.880565
     22          1           0       -3.548065   -1.713300   -1.707951
     23          1           0       -1.792212    1.941810    0.568943
     24          7           0       -1.524894    1.013429    0.868263
     25          1           0       -1.231530    1.113200    1.828784
     26          1           0       -1.749163   -1.467758    1.954667
     27         29           0       -0.015257    0.418549   -0.431071
     28         17           0        0.467163    2.184650   -0.607743
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8478635      0.3521155      0.3448059
 Leave Link  202 at Mon Aug  2 10:01:59 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1640.9089958226 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2100
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.70D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.90%
 GePol: Cavity surface area                          =    283.677 Ang**2
 GePol: Cavity volume                                =    297.540 Ang**3
 Leave Link  301 at Mon Aug  2 10:02:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.81D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 10:02:01 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 10:02:01 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.99559982751    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Aug  2 10:02:03 2021, MaxMem=  4294967296 cpu:        31.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13230000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2063.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   1237    715.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2063.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.20D-12 for   1887   1866.
 E= -2745.75058283190    
 DIIS: error= 5.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.75058283190     IErMin= 1 ErrMin= 5.39D-02
 ErrMax= 5.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D+01 BMatP= 1.54D+01
 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.059 Goal=   None    Shift=    0.000
 Gap=     0.427 Goal=   None    Shift=    0.000
 GapD=    0.427 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=4.14D-01 MaxDP=7.03D+01              OVMax= 8.87D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.28D-01    CP:  1.95D+00
 E= -2746.35649296695     Delta-E=       -0.605910135045 Rises=F Damp=T
 DIIS: error= 2.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.35649296695     IErMin= 2 ErrMin= 2.43D-02
 ErrMax= 2.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D+00 BMatP= 1.54D+01
 IDIUse=3 WtCom= 7.57D-01 WtEn= 2.43D-01
 Coeff-Com:  0.250D+00 0.750D+00
 Coeff-En:   0.330D+00 0.670D+00
 Coeff:      0.269D+00 0.731D+00
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.032 Goal=   None    Shift=    0.000
 RMSDP=2.61D-01 MaxDP=4.26D+01 DE=-6.06D-01 OVMax= 5.47D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.34D-02    CP:  5.44D-01  2.34D-01
 E= -2747.44754059530     Delta-E=       -1.091047628353 Rises=F Damp=F
 DIIS: error= 8.23D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.44754059530     IErMin= 3 ErrMin= 8.23D-03
 ErrMax= 8.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-01 BMatP= 2.58D+00
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02
 Coeff-Com:  0.102D+00 0.150D-02 0.896D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.936D-01 0.138D-02 0.905D+00
 Gap=     0.362 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.37D-02 MaxDP=1.98D+00 DE=-1.09D+00 OVMax= 1.23D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-02    CP:  5.74D-01  1.77D-01  9.33D-01
 E= -2747.48679457832     Delta-E=       -0.039253983017 Rises=F Damp=F
 DIIS: error= 4.00D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48679457832     IErMin= 4 ErrMin= 4.00D-03
 ErrMax= 4.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 3.30D-01
 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
 Coeff-Com:  0.165D-01-0.347D-01 0.455D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.194D+00 0.806D+00
 Coeff:      0.158D-01-0.333D-01 0.445D+00 0.573D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.96D-03 MaxDP=4.12D-01 DE=-3.93D-02 OVMax= 3.26D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.83D-03    CP:  5.62D-01  1.79D-01  9.50D-01  9.07D-01
 E= -2747.50754722026     Delta-E=       -0.020752641945 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50754722026     IErMin= 5 ErrMin= 1.57D-03
 ErrMax= 1.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.25D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
 Coeff-Com: -0.958D-02 0.377D-02 0.958D-01 0.229D+00 0.681D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.943D-02 0.371D-02 0.943D-01 0.225D+00 0.686D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.16D-03 MaxDP=1.40D-01 DE=-2.08D-02 OVMax= 1.95D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.41D-04    CP:  5.62D-01  1.86D-01  9.63D-01  9.01D-01  1.09D+00
 E= -2747.51014078892     Delta-E=       -0.002593568654 Rises=F Damp=F
 DIIS: error= 7.42D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.51014078892     IErMin= 6 ErrMin= 7.42D-04
 ErrMax= 7.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 1.22D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03
 Coeff-Com: -0.861D-02 0.192D-01-0.256D-01-0.220D-02 0.254D+00 0.764D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.855D-02 0.190D-01-0.254D-01-0.218D-02 0.252D+00 0.765D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.20D-03 MaxDP=1.68D-01 DE=-2.59D-03 OVMax= 1.33D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.52D-04    CP:  5.63D-01  1.93D-01  9.74D-01  8.73D-01  1.20D+00
                    CP:  1.41D+00
 E= -2747.51101383271     Delta-E=       -0.000873043789 Rises=F Damp=F
 DIIS: error= 3.85D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.51101383271     IErMin= 7 ErrMin= 3.85D-04
 ErrMax= 3.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 2.83D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03
 Coeff-Com: -0.922D-03 0.529D-02-0.259D-01-0.487D-01-0.135D+00 0.765D-01
 Coeff-Com:  0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.918D-03 0.527D-02-0.258D-01-0.485D-01-0.134D+00 0.762D-01
 Coeff:      0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=7.75D-04 MaxDP=1.07D-01 DE=-8.73D-04 OVMax= 1.18D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.33D-04    CP:  5.64D-01  1.98D-01  9.82D-01  8.80D-01  1.24D+00
                    CP:  1.75D+00  1.63D+00
 E= -2747.51143788640     Delta-E=       -0.000424053693 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.51143788640     IErMin= 8 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 4.13D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com:  0.146D-02-0.173D-02-0.471D-02-0.172D-01-0.103D+00-0.126D+00
 Coeff-Com:  0.450D+00 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.146D-02-0.172D-02-0.469D-02-0.172D-01-0.102D+00-0.125D+00
 Coeff:      0.448D+00 0.801D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.21D-04 MaxDP=3.42D-02 DE=-4.24D-04 OVMax= 8.78D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.44D-04    CP:  5.64D-01  1.98D-01  9.83D-01  8.73D-01  1.24D+00
                    CP:  1.82D+00  1.77D+00  1.38D+00
 E= -2747.51160629547     Delta-E=       -0.000168409076 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.51160629547     IErMin= 9 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-05 BMatP= 1.20D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com:  0.376D-03-0.106D-02 0.696D-02 0.132D-01 0.510D-01 0.748D-02
 Coeff-Com: -0.346D+00-0.845D-01 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.375D-03-0.106D-02 0.694D-02 0.132D-01 0.509D-01 0.746D-02
 Coeff:     -0.345D+00-0.843D-01 0.135D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.94D-04 MaxDP=5.85D-02 DE=-1.68D-04 OVMax= 1.20D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.19D-05    CP:  5.63D-01  1.98D-01  9.83D-01  8.67D-01  1.21D+00
                    CP:  1.79D+00  1.91D+00  1.98D+00  2.18D+00
 E= -2747.51178596663     Delta-E=       -0.000179671155 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.51178596663     IErMin=10 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 6.72D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.366D-03-0.870D-04 0.680D-02 0.161D-01 0.741D-01 0.628D-01
 Coeff-Com: -0.402D+00-0.439D+00 0.528D+00 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.365D-03-0.869D-04 0.678D-02 0.161D-01 0.740D-01 0.627D-01
 Coeff:     -0.401D+00-0.438D+00 0.527D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.05D-04 MaxDP=4.21D-02 DE=-1.80D-04 OVMax= 1.49D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.14D-05    CP:  5.63D-01  1.98D-01  9.85D-01  8.64D-01  1.19D+00
                    CP:  1.77D+00  2.11D+00  2.66D+00  3.00D+00  2.31D+00
 E= -2747.51197306020     Delta-E=       -0.000187093574 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.51197306020     IErMin=11 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 5.19D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.178D-03-0.320D-03-0.217D-02-0.333D-02-0.208D-01 0.199D-01
 Coeff-Com:  0.140D+00-0.867D-01-0.123D+01 0.513D+00 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.177D-03-0.320D-03-0.217D-02-0.332D-02-0.207D-01 0.199D-01
 Coeff:      0.140D+00-0.865D-01-0.123D+01 0.513D+00 0.167D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.51D-04 MaxDP=8.26D-02 DE=-1.87D-04 OVMax= 2.75D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.40D-04    CP:  5.62D-01  1.98D-01  9.86D-01  8.67D-01  1.16D+00
                    CP:  1.76D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.51223830251     Delta-E=       -0.000265242303 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.51223830251     IErMin=12 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.05D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.403D-03-0.781D-03-0.625D-02-0.138D-01-0.638D-01-0.126D-01
 Coeff-Com:  0.388D+00 0.286D+00-0.119D+01-0.719D+00 0.911D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.403D-03-0.780D-03-0.624D-02-0.138D-01-0.638D-01-0.125D-01
 Coeff:      0.388D+00 0.285D+00-0.119D+01-0.718D+00 0.910D+00 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.19D-04 MaxDP=1.28D-01 DE=-2.65D-04 OVMax= 3.40D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  5.61D-01  1.97D-01  9.86D-01  8.70D-01  1.14D+00
                    CP:  1.74D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.84D+00
 E= -2747.51243701365     Delta-E=       -0.000198711144 Rises=F Damp=F
 DIIS: error= 6.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.51243701365     IErMin=13 ErrMin= 6.27D-05
 ErrMax= 6.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.550D-03 0.780D-03-0.142D-02-0.505D-02 0.518D-02
 Coeff-Com:  0.739D-01 0.115D+00-0.634D-01-0.389D+00-0.149D+00 0.427D+00
 Coeff-Com:  0.987D+00
 Coeff:      0.158D-03-0.550D-03 0.780D-03-0.142D-02-0.505D-02 0.518D-02
 Coeff:      0.739D-01 0.115D+00-0.634D-01-0.389D+00-0.149D+00 0.427D+00
 Coeff:      0.987D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=3.51D-02 DE=-1.99D-04 OVMax= 1.20D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  5.61D-01  1.97D-01  9.87D-01  8.72D-01  1.13D+00
                    CP:  1.71D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.39D+00
 E= -2747.51247798767     Delta-E=       -0.000040974023 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.51247798767     IErMin=14 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 1.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.827D-04 0.164D-03 0.219D-02 0.346D-02 0.139D-01 0.288D-02
 Coeff-Com: -0.836D-01-0.630D-01 0.158D+00 0.200D+00-0.112D+00-0.401D+00
 Coeff-Com: -0.270D+00 0.155D+01
 Coeff:     -0.827D-04 0.164D-03 0.219D-02 0.346D-02 0.139D-01 0.288D-02
 Coeff:     -0.836D-01-0.630D-01 0.158D+00 0.200D+00-0.112D+00-0.401D+00
 Coeff:     -0.270D+00 0.155D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=3.11D-02 DE=-4.10D-05 OVMax= 1.06D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.73D-01  1.13D+00
                    CP:  1.70D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  2.07D+00
 E= -2747.51249939431     Delta-E=       -0.000021406639 Rises=F Damp=F
 DIIS: error= 3.52D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.51249939431     IErMin=15 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 3.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04 0.586D-04 0.345D-03 0.105D-02 0.149D-02-0.455D-02
 Coeff-Com: -0.288D-01-0.306D-01 0.172D-04 0.130D+00 0.465D-01-0.179D+00
 Coeff-Com: -0.437D+00 0.678D+00 0.824D+00
 Coeff:     -0.339D-04 0.586D-04 0.345D-03 0.105D-02 0.149D-02-0.455D-02
 Coeff:     -0.288D-01-0.306D-01 0.172D-04 0.130D+00 0.465D-01-0.179D+00
 Coeff:     -0.437D+00 0.678D+00 0.824D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.64D-05 MaxDP=8.87D-03 DE=-2.14D-05 OVMax= 3.77D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.74D-01  1.13D+00
                    CP:  1.70D+00  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.81D+00  2.44D+00  1.38D+00
 E= -2747.51250476527     Delta-E=       -0.000005370963 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.51250476527     IErMin=16 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.518D-04-0.428D-03-0.609D-03-0.238D-02 0.127D-02
 Coeff-Com:  0.213D-01 0.161D-01-0.305D-01-0.726D-01 0.247D-01 0.148D+00
 Coeff-Com:  0.141D+00-0.629D+00-0.151D+00 0.153D+01
 Coeff:      0.190D-04-0.518D-04-0.428D-03-0.609D-03-0.238D-02 0.127D-02
 Coeff:      0.213D-01 0.161D-01-0.305D-01-0.726D-01 0.247D-01 0.148D+00
 Coeff:      0.141D+00-0.629D+00-0.151D+00 0.153D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=3.55D-03 DE=-5.37D-06 OVMax= 2.22D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.75D-01  1.14D+00
                    CP:  1.71D+00  2.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00  2.49D+00  1.61D+00
                    CP:  2.03D+00
 E= -2747.51250898536     Delta-E=       -0.000004220081 Rises=F Damp=F
 DIIS: error= 2.62D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.51250898536     IErMin=17 ErrMin= 2.62D-05
 ErrMax= 2.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.593D-04-0.149D-03 0.358D-05-0.292D-03 0.221D-02 0.694D-02
 Coeff-Com:  0.107D-01 0.125D-01 0.724D-01-0.104D+00-0.124D+00 0.142D+00
 Coeff-Com:  0.511D+00-0.665D+00-0.927D+00-0.939D-01 0.216D+01
 Coeff:      0.593D-04-0.149D-03 0.358D-05-0.292D-03 0.221D-02 0.694D-02
 Coeff:      0.107D-01 0.125D-01 0.724D-01-0.104D+00-0.124D+00 0.142D+00
 Coeff:      0.511D+00-0.665D+00-0.927D+00-0.939D-01 0.216D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.94D-05 MaxDP=8.76D-03 DE=-4.22D-06 OVMax= 3.90D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.78D-01  1.15D+00
                    CP:  1.71D+00  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  2.53D+00  2.18D+00
                    CP:  3.00D+00  2.55D+00
 E= -2747.51251490457     Delta-E=       -0.000005919220 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.51251490457     IErMin=18 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 8.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-05 0.123D-03 0.357D-03 0.462D-03 0.417D-02 0.163D-02
 Coeff-Com: -0.245D-01-0.235D-01 0.873D-01 0.516D-01-0.107D+00-0.119D+00
 Coeff-Com:  0.137D+00 0.382D+00-0.269D+00-0.154D+01 0.705D+00 0.171D+01
 Coeff:      0.638D-05 0.123D-03 0.357D-03 0.462D-03 0.417D-02 0.163D-02
 Coeff:     -0.245D-01-0.235D-01 0.873D-01 0.516D-01-0.107D+00-0.119D+00
 Coeff:      0.137D+00 0.382D+00-0.269D+00-0.154D+01 0.705D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.76D-05 MaxDP=8.72D-03 DE=-5.92D-06 OVMax= 4.42D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.80D-01  1.17D+00
                    CP:  1.72D+00  2.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  2.51D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.51251853092     Delta-E=       -0.000003626344 Rises=F Damp=F
 DIIS: error= 4.52D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.51251853092     IErMin=19 ErrMin= 4.52D-06
 ErrMax= 4.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 4.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-05 0.343D-04 0.212D-03 0.209D-03-0.724D-03-0.405D-02
 Coeff-Com: -0.328D-02 0.199D-02-0.738D-03 0.151D-01 0.121D-01-0.423D-01
 Coeff-Com: -0.686D-01 0.179D+00 0.135D+00-0.297D+00-0.292D+00 0.323D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.508D-05 0.343D-04 0.212D-03 0.209D-03-0.724D-03-0.405D-02
 Coeff:     -0.328D-02 0.199D-02-0.738D-03 0.151D-01 0.121D-01-0.423D-01
 Coeff:     -0.686D-01 0.179D+00 0.135D+00-0.297D+00-0.292D+00 0.323D+00
 Coeff:      0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=3.33D-03 DE=-3.63D-06 OVMax= 1.30D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  5.60D-01  1.96D-01  9.87D-01  8.80D-01  1.17D+00
                    CP:  1.73D+00  2.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  2.50D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.40D+00
 E= -2747.51251884357     Delta-E=       -0.000000312647 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251884357     IErMin=20 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 8.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05-0.102D-04 0.271D-04-0.567D-05-0.976D-03-0.165D-02
 Coeff-Com:  0.370D-02 0.514D-02-0.153D-01-0.472D-02 0.224D-01 0.699D-02
 Coeff-Com: -0.444D-01-0.915D-02 0.784D-01 0.121D+00-0.156D+00-0.163D+00
 Coeff-Com:  0.285D+00 0.872D+00
 Coeff:     -0.197D-05-0.102D-04 0.271D-04-0.567D-05-0.976D-03-0.165D-02
 Coeff:      0.370D-02 0.514D-02-0.153D-01-0.472D-02 0.224D-01 0.699D-02
 Coeff:     -0.444D-01-0.915D-02 0.784D-01 0.121D+00-0.156D+00-0.163D+00
 Coeff:      0.285D+00 0.872D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=6.80D-04 DE=-3.13D-07 OVMax= 2.70D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.51251887081     Delta-E=       -0.000000027241 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251887081     IErMin=20 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 1.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-05-0.730D-04-0.736D-04 0.105D-03 0.108D-02 0.147D-02
 Coeff-Com: -0.111D-02-0.329D-02-0.218D-02 0.788D-03 0.109D-01 0.563D-02
 Coeff-Com: -0.365D-01-0.146D-01 0.839D-01 0.450D-01-0.104D+00-0.236D+00
 Coeff-Com:  0.154D+00 0.109D+01
 Coeff:     -0.843D-05-0.730D-04-0.736D-04 0.105D-03 0.108D-02 0.147D-02
 Coeff:     -0.111D-02-0.329D-02-0.218D-02 0.788D-03 0.109D-01 0.563D-02
 Coeff:     -0.365D-01-0.146D-01 0.839D-01 0.450D-01-0.104D+00-0.236D+00
 Coeff:      0.154D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=2.42D-04 DE=-2.72D-08 OVMax= 7.91D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  1.00D+00
 E= -2747.51251888286     Delta-E=       -0.000000012050 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251888286     IErMin=20 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-04 0.245D-05 0.353D-03 0.574D-03-0.147D-02-0.243D-02
 Coeff-Com:  0.508D-02 0.276D-02-0.762D-02-0.314D-02 0.114D-01 0.993D-02
 Coeff-Com: -0.183D-01-0.386D-01 0.343D-01 0.547D-01-0.891D-01-0.311D+00
 Coeff-Com:  0.675D-02 0.135D+01
 Coeff:     -0.200D-04 0.245D-05 0.353D-03 0.574D-03-0.147D-02-0.243D-02
 Coeff:      0.508D-02 0.276D-02-0.762D-02-0.314D-02 0.114D-01 0.993D-02
 Coeff:     -0.183D-01-0.386D-01 0.343D-01 0.547D-01-0.891D-01-0.311D+00
 Coeff:      0.675D-02 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=3.78D-04 DE=-1.20D-08 OVMax= 6.60D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.00D+00  1.69D+00
 E= -2747.51251889167     Delta-E=       -0.000000008817 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251889167     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 3.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04-0.314D-03-0.518D-03 0.108D-02 0.198D-02-0.264D-02
 Coeff-Com: -0.242D-02 0.308D-02 0.138D-02-0.422D-03-0.364D-02 0.255D-03
 Coeff-Com: -0.743D-02-0.815D-02 0.203D-01 0.735D-01-0.619D-01-0.444D+00
 Coeff-Com:  0.234D-01 0.141D+01
 Coeff:     -0.268D-04-0.314D-03-0.518D-03 0.108D-02 0.198D-02-0.264D-02
 Coeff:     -0.242D-02 0.308D-02 0.138D-02-0.422D-03-0.364D-02 0.255D-03
 Coeff:     -0.743D-02-0.815D-02 0.203D-01 0.735D-01-0.619D-01-0.444D+00
 Coeff:      0.234D-01 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=2.92D-04 DE=-8.82D-09 OVMax= 7.31D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  1.00D+00  2.19D+00  1.85D+00
 E= -2747.51251889787     Delta-E=       -0.000000006200 Rises=F Damp=F
 DIIS: error= 7.89D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251889787     IErMin=20 ErrMin= 7.89D-07
 ErrMax= 7.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-10 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03-0.211D-03 0.921D-03 0.135D-02-0.308D-02-0.208D-02
 Coeff-Com:  0.439D-02 0.379D-02-0.457D-02-0.141D-01 0.622D-02 0.315D-01
 Coeff-Com: -0.798D-02-0.418D-01 0.301D-01 0.180D+00 0.868D-02-0.812D+00
 Coeff-Com:  0.782D-01 0.154D+01
 Coeff:     -0.148D-03-0.211D-03 0.921D-03 0.135D-02-0.308D-02-0.208D-02
 Coeff:      0.439D-02 0.379D-02-0.457D-02-0.141D-01 0.622D-02 0.315D-01
 Coeff:     -0.798D-02-0.418D-01 0.301D-01 0.180D+00 0.868D-02-0.812D+00
 Coeff:      0.782D-01 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=4.38D-04 DE=-6.20D-09 OVMax= 8.12D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.00D+00  2.70D+00  2.84D+00  2.03D+00
 E= -2747.51251890195     Delta-E=       -0.000000004081 Rises=F Damp=F
 DIIS: error= 4.89D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890195     IErMin=20 ErrMin= 4.89D-07
 ErrMax= 4.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 9.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.853D-05 0.711D-04-0.172D-03 0.942D-04 0.500D-03-0.447D-03
 Coeff-Com: -0.125D-02-0.267D-02 0.754D-02 0.738D-02-0.395D-02-0.133D-01
 Coeff-Com: -0.537D-02 0.217D-01 0.864D-01 0.869D-01-0.293D+00-0.448D+00
 Coeff-Com:  0.451D+00 0.111D+01
 Coeff:      0.853D-05 0.711D-04-0.172D-03 0.942D-04 0.500D-03-0.447D-03
 Coeff:     -0.125D-02-0.267D-02 0.754D-02 0.738D-02-0.395D-02-0.133D-01
 Coeff:     -0.537D-02 0.217D-01 0.864D-01 0.869D-01-0.293D+00-0.448D+00
 Coeff:      0.451D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=3.06D-04 DE=-4.08D-09 OVMax= 4.81D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.00D+00  2.97D+00  3.00D+00  2.24D+00  1.42D+00
 E= -2747.51251890362     Delta-E=       -0.000000001663 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890362     IErMin=20 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03-0.428D-03-0.178D-03 0.108D-02 0.498D-03-0.840D-03
 Coeff-Com: -0.184D-02 0.173D-02 0.230D-02 0.525D-02-0.481D-02-0.304D-02
 Coeff-Com: -0.113D-01-0.264D-01 0.435D-01 0.228D+00-0.158D+00-0.578D+00
 Coeff-Com:  0.206D+00 0.130D+01
 Coeff:     -0.142D-03-0.428D-03-0.178D-03 0.108D-02 0.498D-03-0.840D-03
 Coeff:     -0.184D-02 0.173D-02 0.230D-02 0.525D-02-0.481D-02-0.304D-02
 Coeff:     -0.113D-01-0.264D-01 0.435D-01 0.228D+00-0.158D+00-0.578D+00
 Coeff:      0.206D+00 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=2.09D-04 DE=-1.66D-09 OVMax= 3.94D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.96D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.84D+00  2.04D+00
                    CP:  1.48D+00
 E= -2747.51251890423     Delta-E=       -0.000000000612 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890423     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-04 0.442D-03-0.387D-04-0.698D-03 0.120D-04 0.249D-02
 Coeff-Com: -0.154D-02-0.511D-02-0.373D-02 0.862D-02 0.854D-02-0.135D-01
 Coeff-Com: -0.619D-01-0.348D-01 0.257D+00 0.147D+00-0.485D+00-0.383D+00
 Coeff-Com:  0.515D+00 0.105D+01
 Coeff:     -0.483D-04 0.442D-03-0.387D-04-0.698D-03 0.120D-04 0.249D-02
 Coeff:     -0.154D-02-0.511D-02-0.373D-02 0.862D-02 0.854D-02-0.135D-01
 Coeff:     -0.619D-01-0.348D-01 0.257D+00 0.147D+00-0.485D+00-0.383D+00
 Coeff:      0.515D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.27D-07 MaxDP=1.40D-04 DE=-6.12D-10 OVMax= 2.03D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.79D+00  1.70D+00
 E= -2747.51251890440     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 6.08D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890440     IErMin=20 ErrMin= 6.08D-08
 ErrMax= 6.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 6.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-04-0.109D-03-0.154D-03 0.188D-03 0.707D-03-0.556D-03
 Coeff-Com: -0.113D-02-0.915D-03 0.244D-02 0.130D-02-0.323D-02-0.135D-01
 Coeff-Com: -0.131D-01 0.455D-01 0.609D-01-0.651D-01-0.130D+00-0.447D-01
 Coeff-Com:  0.266D+00 0.895D+00
 Coeff:      0.710D-04-0.109D-03-0.154D-03 0.188D-03 0.707D-03-0.556D-03
 Coeff:     -0.113D-02-0.915D-03 0.244D-02 0.130D-02-0.323D-02-0.135D-01
 Coeff:     -0.131D-01 0.455D-01 0.609D-01-0.651D-01-0.130D+00-0.447D-01
 Coeff:      0.266D+00 0.895D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=2.31D-05 DE=-1.73D-10 OVMax= 4.83D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.83D+00  1.90D+00  1.16D+00
 E= -2747.51251890447     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 6.30D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890447     IErMin=19 ErrMin= 6.08D-08
 ErrMax= 6.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.120D-04-0.492D-04-0.350D-03 0.551D-03 0.863D-03
 Coeff-Com: -0.575D-03-0.783D-03-0.840D-03 0.241D-02 0.105D-01 0.534D-02
 Coeff-Com: -0.506D-01-0.256D-01 0.115D+00 0.650D-01-0.174D+00-0.187D+00
 Coeff-Com:  0.346D+00 0.894D+00
 Coeff:      0.105D-04-0.120D-04-0.492D-04-0.350D-03 0.551D-03 0.863D-03
 Coeff:     -0.575D-03-0.783D-03-0.840D-03 0.241D-02 0.105D-01 0.534D-02
 Coeff:     -0.506D-01-0.256D-01 0.115D+00 0.650D-01-0.174D+00-0.187D+00
 Coeff:      0.346D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.37D-05 DE=-7.28D-11 OVMax= 2.64D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.85D+00  1.99D+00  1.37D+00  1.41D+00
 E= -2747.51251890452     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890452     IErMin=20 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 6.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-04-0.121D-05-0.292D-03 0.682D-04 0.499D-03 0.416D-03
 Coeff-Com: -0.835D-03-0.620D-03 0.134D-02 0.420D-02 0.165D-02-0.162D-01
 Coeff-Com: -0.156D-01 0.308D-01 0.420D-01-0.130D-01-0.966D-01-0.213D+00
 Coeff-Com:  0.831D-01 0.119D+01
 Coeff:      0.586D-04-0.121D-05-0.292D-03 0.682D-04 0.499D-03 0.416D-03
 Coeff:     -0.835D-03-0.620D-03 0.134D-02 0.420D-02 0.165D-02-0.162D-01
 Coeff:     -0.156D-01 0.308D-01 0.420D-01-0.130D-01-0.966D-01-0.213D+00
 Coeff:      0.831D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.16D-05 DE=-5.00D-11 OVMax= 2.94D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.84D+00  2.07D+00  1.60D+00  1.91D+00  2.30D+00
 E= -2747.51251890447     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 4.96D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.51251890452     IErMin=20 ErrMin= 4.96D-08
 ErrMax= 4.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 3.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-04 0.395D-03-0.503D-03-0.856D-03 0.468D-03 0.702D-03
 Coeff-Com:  0.779D-03-0.168D-02-0.917D-02-0.623D-02 0.458D-01 0.266D-01
 Coeff-Com: -0.107D+00-0.649D-01 0.169D+00 0.161D+00-0.329D+00-0.753D+00
 Coeff-Com:  0.103D+00 0.176D+01
 Coeff:      0.201D-04 0.395D-03-0.503D-03-0.856D-03 0.468D-03 0.702D-03
 Coeff:      0.779D-03-0.168D-02-0.917D-02-0.623D-02 0.458D-01 0.266D-01
 Coeff:     -0.107D+00-0.649D-01 0.169D+00 0.161D+00-0.329D+00-0.753D+00
 Coeff:      0.103D+00 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.00D-05 DE= 5.37D-11 OVMax= 5.32D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  5.65D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  2.19D+00  1.93D+00  2.66D+00  3.00D+00
                    CP:  2.53D+00
 E= -2747.51251890449     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.51251890452     IErMin=20 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.660D-03-0.824D-03 0.992D-03 0.121D-02-0.548D-03
 Coeff-Com: -0.303D-02-0.525D-02-0.980D-03 0.260D-01 0.264D-01-0.594D-01
 Coeff-Com: -0.825D-01 0.816D-01 0.162D+00 0.785D-01-0.314D+00-0.117D+01
 Coeff-Com:  0.551D+00 0.171D+01
 Coeff:      0.416D-03-0.660D-03-0.824D-03 0.992D-03 0.121D-02-0.548D-03
 Coeff:     -0.303D-02-0.525D-02-0.980D-03 0.260D-01 0.264D-01-0.594D-01
 Coeff:     -0.825D-01 0.816D-01 0.162D+00 0.785D-01-0.314D+00-0.117D+01
 Coeff:      0.551D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=4.06D-05 DE=-2.00D-11 OVMax= 7.47D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  2.35D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.51251890456     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890456     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03 0.760D-04 0.472D-03 0.921D-04-0.114D-02 0.404D-03
 Coeff-Com:  0.590D-02 0.263D-02-0.273D-01-0.255D-02 0.537D-01 0.473D-02
 Coeff-Com: -0.726D-01-0.530D-01 0.217D+00 0.348D+00-0.411D+00-0.972D+00
 Coeff-Com:  0.578D+00 0.133D+01
 Coeff:     -0.170D-03 0.760D-04 0.472D-03 0.921D-04-0.114D-02 0.404D-03
 Coeff:      0.590D-02 0.263D-02-0.273D-01-0.255D-02 0.537D-01 0.473D-02
 Coeff:     -0.726D-01-0.530D-01 0.217D+00 0.348D+00-0.411D+00-0.972D+00
 Coeff:      0.578D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=3.18D-05 DE=-6.82D-11 OVMax= 6.07D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  8.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  2.49D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.17D+00
 E= -2747.51251890456     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 5.91D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.51251890456     IErMin=20 ErrMin= 5.91D-09
 ErrMax= 5.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 7.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.172D-03-0.622D-05 0.266D-03 0.473D-03-0.497D-04
 Coeff-Com: -0.171D-02-0.154D-02 0.235D-02 0.511D-02-0.406D-03-0.109D-01
 Coeff-Com: -0.836D-02 0.320D-01 0.773D-01 0.908D-01-0.260D+00-0.196D+00
 Coeff-Com:  0.301D+00 0.970D+00
 Coeff:     -0.103D-04-0.172D-03-0.622D-05 0.266D-03 0.473D-03-0.497D-04
 Coeff:     -0.171D-02-0.154D-02 0.235D-02 0.511D-02-0.406D-03-0.109D-01
 Coeff:     -0.836D-02 0.320D-01 0.773D-01 0.908D-01-0.260D+00-0.196D+00
 Coeff:      0.301D+00 0.970D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.90D-08 MaxDP=8.20D-06 DE=-1.82D-12 OVMax= 1.53D-06

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  7.00D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  2.53D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00  1.26D+00
 E= -2747.51251890455     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 2.33D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.51251890456     IErMin=20 ErrMin= 2.33D-09
 ErrMax= 2.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 1.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-04-0.364D-04 0.207D-03-0.869D-04-0.137D-02-0.818D-03
 Coeff-Com:  0.606D-02 0.130D-02-0.115D-01-0.170D-02 0.155D-01 0.767D-02
 Coeff-Com: -0.381D-01-0.608D-01 0.931D-01 0.184D+00-0.176D+00-0.254D+00
 Coeff-Com:  0.251D+00 0.986D+00
 Coeff:     -0.341D-04-0.364D-04 0.207D-03-0.869D-04-0.137D-02-0.818D-03
 Coeff:      0.606D-02 0.130D-02-0.115D-01-0.170D-02 0.155D-01 0.767D-02
 Coeff:     -0.381D-01-0.608D-01 0.931D-01 0.184D+00-0.176D+00-0.254D+00
 Coeff:      0.251D+00 0.986D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=2.61D-06 DE= 7.28D-12 OVMax= 4.46D-07

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  6.21D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  2.54D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00  1.35D+00  1.19D+00
 E= -2747.51251890451     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.63D-09 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.51251890456     IErMin=20 ErrMin= 1.63D-09
 ErrMax= 1.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-15 BMatP= 2.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-05 0.520D-04-0.137D-03-0.686D-03-0.106D-03 0.340D-02
 Coeff-Com:  0.189D-03-0.684D-02-0.705D-03 0.100D-01 0.520D-02-0.263D-01
 Coeff-Com: -0.447D-01 0.276D-01 0.143D+00-0.476D-01-0.190D+00-0.512D-01
 Coeff-Com:  0.483D+00 0.696D+00
 Coeff:      0.431D-05 0.520D-04-0.137D-03-0.686D-03-0.106D-03 0.340D-02
 Coeff:      0.189D-03-0.684D-02-0.705D-03 0.100D-01 0.520D-02-0.263D-01
 Coeff:     -0.447D-01 0.276D-01 0.143D+00-0.476D-01-0.190D+00-0.512D-01
 Coeff:      0.483D+00 0.696D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.52D-09 MaxDP=9.04D-07 DE= 4.46D-11 OVMax= 9.95D-08

 Error on total polarization charges =  0.01283
 SCF Done:  E(UBHandHLYP) =  -2747.51251890     A.U. after   36 cycles
            NFock= 36  Conv=0.55D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 <L.S>= 0.000000000000E+00
 KE= 2.740065987580D+03 PE=-9.790196699938D+03 EE= 2.661709197631D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7538,   after     0.7500
 Leave Link  502 at Mon Aug  2 10:07:39 2021, MaxMem=  4294967296 cpu:      5335.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15696751D+03


 **** Warning!!: The largest beta MO coefficient is  0.15944459D+03

 Leave Link  801 at Mon Aug  2 10:07:39 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 10:07:42 2021, MaxMem=  4294967296 cpu:        27.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 10:07:42 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 10:12:20 2021, MaxMem=  4294967296 cpu:      4340.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 1.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+01 4.63D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-01 1.27D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.93D-03 9.54D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.48D-05 1.21D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-07 6.99D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-09 4.68D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-11 3.24D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-13 3.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-15 3.89D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D-15 2.71D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-14 1.72D-08.
      1 vectors produced by pass 12 Test12= 5.06D-14 1.15D-09 XBig12= 1.76D-16 1.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 10:32:05 2021, MaxMem=  4294967296 cpu:     18862.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40325-102.75884 -39.80813 -34.87248 -34.86569
 Alpha  occ. eigenvalues --  -34.83577 -19.79740 -19.78902 -19.75355 -19.74147
 Alpha  occ. eigenvalues --  -14.86643 -14.86396 -10.78918 -10.78132 -10.67443
 Alpha  occ. eigenvalues --  -10.67407 -10.60899 -10.60278  -9.84361  -7.49479
 Alpha  occ. eigenvalues --   -7.49025  -7.49003  -4.79434  -3.24252  -3.23681
 Alpha  occ. eigenvalues --   -3.17163  -1.31738  -1.30792  -1.21945  -1.21118
 Alpha  occ. eigenvalues --   -1.07867  -1.07832  -0.92358  -0.90526  -0.90197
 Alpha  occ. eigenvalues --   -0.80953  -0.80271  -0.73270  -0.73171  -0.66512
 Alpha  occ. eigenvalues --   -0.65306  -0.64483  -0.63631  -0.62744  -0.61247
 Alpha  occ. eigenvalues --   -0.59479  -0.58638  -0.57867  -0.57041  -0.56593
 Alpha  occ. eigenvalues --   -0.55846  -0.54860  -0.54129  -0.53261  -0.52320
 Alpha  occ. eigenvalues --   -0.51575  -0.49823  -0.48724  -0.47684  -0.47605
 Alpha  occ. eigenvalues --   -0.46412  -0.45190  -0.44828  -0.44370  -0.42202
 Alpha  occ. eigenvalues --   -0.41656  -0.40287  -0.38736  -0.36065  -0.35290
 Alpha  occ. eigenvalues --   -0.33911
 Alpha virt. eigenvalues --   -0.00399   0.00564   0.01298   0.01736   0.02190
 Alpha virt. eigenvalues --    0.02702   0.03431   0.03750   0.04231   0.04880
 Alpha virt. eigenvalues --    0.05350   0.05787   0.06574   0.06876   0.06988
 Alpha virt. eigenvalues --    0.07585   0.08579   0.08628   0.09699   0.09960
 Alpha virt. eigenvalues --    0.10413   0.11223   0.11544   0.11951   0.12142
 Alpha virt. eigenvalues --    0.12912   0.13587   0.13831   0.13892   0.14233
 Alpha virt. eigenvalues --    0.14939   0.15520   0.15769   0.16090   0.16490
 Alpha virt. eigenvalues --    0.16920   0.17162   0.17377   0.17556   0.17888
 Alpha virt. eigenvalues --    0.18405   0.18497   0.18947   0.19387   0.19635
 Alpha virt. eigenvalues --    0.20425   0.20717   0.20997   0.21926   0.22128
 Alpha virt. eigenvalues --    0.23500   0.23754   0.24165   0.24443   0.24811
 Alpha virt. eigenvalues --    0.25562   0.25723   0.25948   0.27286   0.27740
 Alpha virt. eigenvalues --    0.28061   0.28206   0.29375   0.29546   0.29759
 Alpha virt. eigenvalues --    0.30379   0.30673   0.31875   0.32100   0.32633
 Alpha virt. eigenvalues --    0.32867   0.33681   0.34316   0.34620   0.35134
 Alpha virt. eigenvalues --    0.35893   0.36711   0.37032   0.37349   0.37549
 Alpha virt. eigenvalues --    0.37929   0.38606   0.39874   0.41353   0.42325
 Alpha virt. eigenvalues --    0.42464   0.42812   0.43223   0.43982   0.44656
 Alpha virt. eigenvalues --    0.44989   0.45331   0.46664   0.47139   0.48435
 Alpha virt. eigenvalues --    0.48720   0.49489   0.51169   0.52492   0.53576
 Alpha virt. eigenvalues --    0.55904   0.57514   0.57821   0.60009   0.61953
 Alpha virt. eigenvalues --    0.62579   0.64909   0.66982   0.73587   0.75635
 Alpha virt. eigenvalues --    0.76093   0.78398   0.79265   0.80365   0.82180
 Alpha virt. eigenvalues --    0.82357   0.83739   0.84607   0.85050   0.85860
 Alpha virt. eigenvalues --    0.86925   0.87708   0.88724   0.90072   0.91994
 Alpha virt. eigenvalues --    0.93269   0.95538   0.96206   0.97443   0.99974
 Alpha virt. eigenvalues --    1.03236   1.04304   1.05152   1.06113   1.06549
 Alpha virt. eigenvalues --    1.07135   1.08699   1.09421   1.09936   1.10396
 Alpha virt. eigenvalues --    1.11896   1.13931   1.15506   1.16616   1.17653
 Alpha virt. eigenvalues --    1.18499   1.19276   1.20440   1.22189   1.22830
 Alpha virt. eigenvalues --    1.23812   1.24143   1.24653   1.27208   1.27721
 Alpha virt. eigenvalues --    1.28731   1.29477   1.32462   1.32966   1.35415
 Alpha virt. eigenvalues --    1.36487   1.37981   1.39400   1.40751   1.42190
 Alpha virt. eigenvalues --    1.43208   1.44121   1.46233   1.46616   1.48443
 Alpha virt. eigenvalues --    1.49137   1.50545   1.52090   1.53574   1.54788
 Alpha virt. eigenvalues --    1.56967   1.58789   1.59420   1.62650   1.66154
 Alpha virt. eigenvalues --    1.68157   1.69035   1.69258   1.71524   1.73657
 Alpha virt. eigenvalues --    1.77164   1.78191   1.79872   1.82468   1.82994
 Alpha virt. eigenvalues --    1.84692   1.89388   1.90596   1.92334   1.93897
 Alpha virt. eigenvalues --    1.94376   1.96094   1.96577   1.99646   2.00888
 Alpha virt. eigenvalues --    2.01599   2.03721   2.04920   2.06059   2.09604
 Alpha virt. eigenvalues --    2.10070   2.11481   2.13387   2.14774   2.15678
 Alpha virt. eigenvalues --    2.16931   2.17986   2.19397   2.20466   2.23053
 Alpha virt. eigenvalues --    2.24215   2.25016   2.25602   2.28063   2.31143
 Alpha virt. eigenvalues --    2.32883   2.38035   2.38645   2.40613   2.40825
 Alpha virt. eigenvalues --    2.42123   2.43281   2.44882   2.45471   2.47432
 Alpha virt. eigenvalues --    2.48151   2.49431   2.50317   2.53346   2.54645
 Alpha virt. eigenvalues --    2.54944   2.56842   2.57677   2.58508   2.59075
 Alpha virt. eigenvalues --    2.60109   2.61973   2.64067   2.64795   2.65450
 Alpha virt. eigenvalues --    2.67108   2.68607   2.71675   2.72780   2.73547
 Alpha virt. eigenvalues --    2.76108   2.77502   2.78749   2.79438   2.81754
 Alpha virt. eigenvalues --    2.83140   2.83952   2.84932   2.86271   2.86907
 Alpha virt. eigenvalues --    2.88592   2.89139   2.91741   2.94996   2.96437
 Alpha virt. eigenvalues --    2.98870   3.01542   3.02562   3.03409   3.05631
 Alpha virt. eigenvalues --    3.06948   3.07408   3.10066   3.12752   3.14218
 Alpha virt. eigenvalues --    3.18934   3.20897   3.23955   3.26842   3.38014
 Alpha virt. eigenvalues --    3.38546   3.41195   3.42356   3.49364   3.51090
 Alpha virt. eigenvalues --    3.52758   3.54619   3.61132   3.61458   3.61947
 Alpha virt. eigenvalues --    3.63713   3.66720   3.68408   3.70234   3.75436
 Alpha virt. eigenvalues --    4.08556   4.15149   4.20433   4.50526   4.51731
 Alpha virt. eigenvalues --    4.57804   4.60253   4.64126   4.67513   4.72497
 Alpha virt. eigenvalues --    4.74922   4.77120   4.87883   4.93253   4.94344
 Alpha virt. eigenvalues --    5.01307  41.23290
  Beta  occ. eigenvalues -- -325.40277-102.75809 -39.78124 -34.83727 -34.83620
  Beta  occ. eigenvalues --  -34.82834 -19.79735 -19.78903 -19.75280 -19.74140
  Beta  occ. eigenvalues --  -14.86515 -14.86066 -10.78912 -10.78134 -10.67448
  Beta  occ. eigenvalues --  -10.67410 -10.60897 -10.60280  -9.84288  -7.49239
  Beta  occ. eigenvalues --   -7.48974  -7.48959  -4.73333  -3.15299  -3.14919
  Beta  occ. eigenvalues --   -3.14265  -1.31683  -1.30789  -1.21828  -1.21106
  Beta  occ. eigenvalues --   -1.07645  -1.07322  -0.91743  -0.90231  -0.90070
  Beta  occ. eigenvalues --   -0.80927  -0.80259  -0.73150  -0.73119  -0.65820
  Beta  occ. eigenvalues --   -0.65096  -0.64282  -0.63010  -0.61882  -0.59810
  Beta  occ. eigenvalues --   -0.58158  -0.57806  -0.56756  -0.55975  -0.55482
  Beta  occ. eigenvalues --   -0.53235  -0.52365  -0.52048  -0.51438  -0.50937
  Beta  occ. eigenvalues --   -0.49161  -0.48515  -0.47782  -0.47356  -0.46284
  Beta  occ. eigenvalues --   -0.45200  -0.44801  -0.44308  -0.43104  -0.41490
  Beta  occ. eigenvalues --   -0.40751  -0.39983  -0.37447  -0.34714  -0.33726
  Beta virt. eigenvalues --   -0.05126  -0.00372   0.00610   0.01378   0.01749
  Beta virt. eigenvalues --    0.02208   0.02724   0.03446   0.03759   0.04255
  Beta virt. eigenvalues --    0.04918   0.05368   0.05808   0.06579   0.06891
  Beta virt. eigenvalues --    0.07007   0.07605   0.08595   0.08645   0.09722
  Beta virt. eigenvalues --    0.10049   0.10435   0.11247   0.11566   0.11971
  Beta virt. eigenvalues --    0.12196   0.12937   0.13625   0.13861   0.13929
  Beta virt. eigenvalues --    0.14303   0.14953   0.15577   0.15804   0.16138
  Beta virt. eigenvalues --    0.16525   0.16975   0.17188   0.17401   0.17635
  Beta virt. eigenvalues --    0.17925   0.18500   0.18543   0.18982   0.19422
  Beta virt. eigenvalues --    0.19746   0.20483   0.20793   0.21055   0.22043
  Beta virt. eigenvalues --    0.22186   0.23588   0.23895   0.24401   0.24517
  Beta virt. eigenvalues --    0.24860   0.25623   0.25790   0.26040   0.27378
  Beta virt. eigenvalues --    0.27798   0.28128   0.28363   0.29421   0.29571
  Beta virt. eigenvalues --    0.29800   0.30451   0.30716   0.31896   0.32153
  Beta virt. eigenvalues --    0.32660   0.32907   0.33697   0.34337   0.34759
  Beta virt. eigenvalues --    0.35233   0.35971   0.36781   0.37106   0.37398
  Beta virt. eigenvalues --    0.37649   0.37970   0.38669   0.39961   0.41431
  Beta virt. eigenvalues --    0.42456   0.42536   0.42875   0.43324   0.44137
  Beta virt. eigenvalues --    0.44710   0.45039   0.45541   0.46769   0.47216
  Beta virt. eigenvalues --    0.48480   0.48802   0.49616   0.51257   0.52620
  Beta virt. eigenvalues --    0.53649   0.56091   0.57696   0.58148   0.60323
  Beta virt. eigenvalues --    0.62122   0.62820   0.65135   0.67912   0.73677
  Beta virt. eigenvalues --    0.75683   0.76117   0.78531   0.79306   0.80396
  Beta virt. eigenvalues --    0.82230   0.82437   0.83779   0.84654   0.85074
  Beta virt. eigenvalues --    0.85895   0.86992   0.87755   0.88761   0.90134
  Beta virt. eigenvalues --    0.92160   0.93354   0.95696   0.96289   0.97693
  Beta virt. eigenvalues --    1.00063   1.03340   1.04439   1.05301   1.06176
  Beta virt. eigenvalues --    1.06657   1.07252   1.08776   1.09555   1.10106
  Beta virt. eigenvalues --    1.10478   1.11969   1.14041   1.15666   1.16700
  Beta virt. eigenvalues --    1.17718   1.18613   1.19464   1.20640   1.22302
  Beta virt. eigenvalues --    1.22968   1.23996   1.24202   1.24734   1.27283
  Beta virt. eigenvalues --    1.27831   1.28808   1.29528   1.32499   1.33000
  Beta virt. eigenvalues --    1.35700   1.36597   1.38202   1.39767   1.40856
  Beta virt. eigenvalues --    1.42279   1.43418   1.44171   1.46269   1.46878
  Beta virt. eigenvalues --    1.48486   1.49170   1.50635   1.52291   1.53651
  Beta virt. eigenvalues --    1.54976   1.57068   1.59007   1.59535   1.62692
  Beta virt. eigenvalues --    1.66227   1.68211   1.69173   1.69310   1.71637
  Beta virt. eigenvalues --    1.73725   1.77339   1.78442   1.79959   1.82537
  Beta virt. eigenvalues --    1.83113   1.84747   1.89482   1.90803   1.92511
  Beta virt. eigenvalues --    1.94014   1.94467   1.96156   1.96675   1.99697
  Beta virt. eigenvalues --    2.00954   2.01795   2.03864   2.05038   2.06255
  Beta virt. eigenvalues --    2.09835   2.10183   2.11566   2.13550   2.14840
  Beta virt. eigenvalues --    2.15743   2.16975   2.18077   2.19577   2.20724
  Beta virt. eigenvalues --    2.23254   2.24257   2.25084   2.25663   2.28077
  Beta virt. eigenvalues --    2.31442   2.33174   2.38509   2.38815   2.40824
  Beta virt. eigenvalues --    2.41030   2.42213   2.43662   2.45179   2.45955
  Beta virt. eigenvalues --    2.47690   2.48638   2.49718   2.50440   2.53781
  Beta virt. eigenvalues --    2.54979   2.55204   2.57247   2.58210   2.58965
  Beta virt. eigenvalues --    2.59778   2.60560   2.62181   2.64269   2.64967
  Beta virt. eigenvalues --    2.65574   2.67335   2.68880   2.72098   2.73067
  Beta virt. eigenvalues --    2.73799   2.77175   2.78217   2.79110   2.80242
  Beta virt. eigenvalues --    2.82443   2.83621   2.84133   2.85127   2.86337
  Beta virt. eigenvalues --    2.87264   2.89496   2.89771   2.92354   2.95126
  Beta virt. eigenvalues --    2.97277   2.99002   3.01660   3.02709   3.03531
  Beta virt. eigenvalues --    3.05798   3.07277   3.07796   3.10513   3.13126
  Beta virt. eigenvalues --    3.14563   3.19015   3.21080   3.24011   3.26900
  Beta virt. eigenvalues --    3.38155   3.38576   3.41201   3.42387   3.49435
  Beta virt. eigenvalues --    3.51182   3.52846   3.54643   3.61141   3.61464
  Beta virt. eigenvalues --    3.61961   3.63717   3.66746   3.68420   3.70325
  Beta virt. eigenvalues --    3.75556   4.09880   4.16554   4.21590   4.50648
  Beta virt. eigenvalues --    4.51776   4.57870   4.60318   4.64262   4.67616
  Beta virt. eigenvalues --    4.72570   4.75055   4.77213   4.87906   4.93312
  Beta virt. eigenvalues --    4.94403   5.01351  41.25071
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.065004  -1.241301   0.483112   0.452607   0.428692   0.455756
     2  C   -1.241301  10.141125  -0.165770  -0.065017  -0.058536  -2.199106
     3  H    0.483112  -0.165770   0.509647  -0.021872  -0.030969   0.042096
     4  H    0.452607  -0.065017  -0.021872   0.520085  -0.031882  -0.006635
     5  H    0.428692  -0.058536  -0.030969  -0.031882   0.526315  -0.014369
     6  C    0.455756  -2.199106   0.042096  -0.006635  -0.014369   6.449798
     7  N    0.211943  -0.661988   0.022046  -0.014955  -0.001296   0.375505
     8  H   -0.004440   0.415173  -0.009611  -0.010145   0.009612  -0.091631
     9  H    0.028848  -0.138687  -0.002021  -0.001534   0.004198   0.030998
    10  H   -0.015048   0.006480   0.000428  -0.004926   0.003407  -0.017652
    11  O   -0.058590  -0.069863   0.006322   0.001040  -0.005240   0.285984
    12  H    0.010643  -0.017233  -0.000050   0.000055  -0.000327   0.005730
    13  O    0.020966  -0.367891  -0.000930   0.000450   0.001468   0.610791
    14  H   -0.000573  -0.000006  -0.000027  -0.000026   0.000000  -0.004172
    15  O    0.005611  -0.025585   0.000089   0.000038  -0.000147   0.036372
    16  H   -0.000136  -0.001603   0.000017  -0.000001  -0.000013   0.002421
    17  C   -0.015707  -0.016353  -0.000564  -0.000445  -0.000564  -0.025501
    18  C   -0.005618  -0.013775   0.000350  -0.000483  -0.000416   0.013183
    19  C    0.004714   0.019011   0.000153   0.000135   0.000497   0.000970
    20  O   -0.000108  -0.000130  -0.000002   0.000002  -0.000007  -0.000158
    21  H    0.000163  -0.000925   0.000000   0.000002   0.000006   0.002426
    22  H   -0.000464   0.001292   0.000001   0.000004  -0.000001  -0.001333
    23  H    0.000792  -0.005786   0.000019   0.000047   0.000021   0.009709
    24  N    0.027409  -0.106040   0.000542   0.000359   0.000032   0.171005
    25  H    0.000193   0.003564   0.000044   0.000031   0.000037  -0.007511
    26  H   -0.004693   0.010009  -0.000227  -0.000015   0.000010  -0.018076
    27  Cu  -0.324148   0.813169  -0.014543   0.003282  -0.001879  -0.917516
    28  Cl   0.066816  -0.055138   0.001856   0.002217   0.000408   0.106136
               7          8          9         10         11         12
     1  C    0.211943  -0.004440   0.028848  -0.015048  -0.058590   0.010643
     2  C   -0.661988   0.415173  -0.138687   0.006480  -0.069863  -0.017233
     3  H    0.022046  -0.009611  -0.002021   0.000428   0.006322  -0.000050
     4  H   -0.014955  -0.010145  -0.001534  -0.004926   0.001040   0.000055
     5  H   -0.001296   0.009612   0.004198   0.003407  -0.005240  -0.000327
     6  C    0.375505  -0.091631   0.030998  -0.017652   0.285984   0.005730
     7  N    7.236308  -0.037630   0.357189   0.297232   0.001326   0.005853
     8  H   -0.037630   0.485909  -0.004151   0.009031  -0.006882   0.000028
     9  H    0.357189  -0.004151   0.338715  -0.014812   0.000281   0.000426
    10  H    0.297232   0.009031  -0.014812   0.323630   0.000796   0.000422
    11  O    0.001326  -0.006882   0.000281   0.000796   8.148131   0.238120
    12  H    0.005853   0.000028   0.000426   0.000422   0.238120   0.314917
    13  O    0.047536  -0.005230   0.005656  -0.002143  -0.127714   0.003050
    14  H   -0.000851   0.000299   0.000359   0.000206   0.000095   0.000074
    15  O   -0.011436  -0.000561  -0.006879  -0.001150  -0.000203   0.000120
    16  H    0.001020  -0.000042  -0.000010  -0.000158  -0.000069  -0.000015
    17  C    0.023041   0.000610   0.001307   0.002563   0.002158   0.002082
    18  C   -0.039218   0.002242   0.004130   0.004226  -0.000445  -0.000239
    19  C   -0.007496  -0.000379   0.000205  -0.002289  -0.001484  -0.001281
    20  O   -0.000311   0.000052  -0.000042   0.000045  -0.000002  -0.000003
    21  H   -0.000233  -0.000093  -0.000027   0.000047   0.000164   0.000115
    22  H   -0.000584   0.000044   0.000053  -0.000255  -0.000004  -0.000014
    23  H    0.002554  -0.000230  -0.000556   0.000065  -0.000382   0.000074
    24  N    0.050239  -0.004456  -0.000680   0.000164  -0.003077   0.001542
    25  H    0.000410   0.000858  -0.000218  -0.000094  -0.000551  -0.001019
    26  H   -0.005890   0.000673   0.000369   0.001001   0.000848  -0.000111
    27  Cu  -0.419516   0.043092   0.001283   0.020272   0.018606  -0.007129
    28  Cl   0.072949  -0.028231  -0.015090  -0.007851   0.002194   0.001181
              13         14         15         16         17         18
     1  C    0.020966  -0.000573   0.005611  -0.000136  -0.015707  -0.005618
     2  C   -0.367891  -0.000006  -0.025585  -0.001603  -0.016353  -0.013775
     3  H   -0.000930  -0.000027   0.000089   0.000017  -0.000564   0.000350
     4  H    0.000450  -0.000026   0.000038  -0.000001  -0.000445  -0.000483
     5  H    0.001468   0.000000  -0.000147  -0.000013  -0.000564  -0.000416
     6  C    0.610791  -0.004172   0.036372   0.002421  -0.025501   0.013183
     7  N    0.047536  -0.000851  -0.011436   0.001020   0.023041  -0.039218
     8  H   -0.005230   0.000299  -0.000561  -0.000042   0.000610   0.002242
     9  H    0.005656   0.000359  -0.006879  -0.000010   0.001307   0.004130
    10  H   -0.002143   0.000206  -0.001150  -0.000158   0.002563   0.004226
    11  O   -0.127714   0.000095  -0.000203  -0.000069   0.002158  -0.000445
    12  H    0.003050   0.000074   0.000120  -0.000015   0.002082  -0.000239
    13  O    8.211005  -0.001141   0.006759   0.001346  -0.019694   0.003359
    14  H   -0.001141   0.523025   0.001727  -0.014475   0.649780  -0.156356
    15  O    0.006759   0.001727   8.177108   0.001081  -0.039651   0.409511
    16  H    0.001346  -0.014475   0.001081   0.514770  -0.189782   0.050724
    17  C   -0.019694   0.649780  -0.039651  -0.189782  10.017128  -1.912368
    18  C    0.003359  -0.156356   0.409511   0.050724  -1.912368   6.126795
    19  C    0.011733  -0.100451  -0.041286   0.489662  -1.292826   0.399705
    20  O    0.000359  -0.002568  -0.124532   0.012180  -0.127908   0.345299
    21  H    0.000704  -0.015423  -0.001076  -0.013467  -0.055818   0.008582
    22  H   -0.000044  -0.000780  -0.004263   0.000071  -0.015582   0.011738
    23  H    0.005193  -0.003854   0.009504  -0.001176  -0.025170  -0.004835
    24  N   -0.015644  -0.126991  -0.012318   0.021148  -0.911824   0.270090
    25  H    0.000134   0.000237   0.003778   0.001606  -0.072907   0.029795
    26  H   -0.009498   0.020439   0.000932  -0.041800   0.094210  -0.068382
    27  Cu   0.066921   0.032112   0.048885  -0.003597   0.284248  -0.120456
    28  Cl  -0.046319  -0.012154  -0.013866  -0.000448   0.011783  -0.107141
              19         20         21         22         23         24
     1  C    0.004714  -0.000108   0.000163  -0.000464   0.000792   0.027409
     2  C    0.019011  -0.000130  -0.000925   0.001292  -0.005786  -0.106040
     3  H    0.000153  -0.000002   0.000000   0.000001   0.000019   0.000542
     4  H    0.000135   0.000002   0.000002   0.000004   0.000047   0.000359
     5  H    0.000497  -0.000007   0.000006  -0.000001   0.000021   0.000032
     6  C    0.000970  -0.000158   0.002426  -0.001333   0.009709   0.171005
     7  N   -0.007496  -0.000311  -0.000233  -0.000584   0.002554   0.050239
     8  H   -0.000379   0.000052  -0.000093   0.000044  -0.000230  -0.004456
     9  H    0.000205  -0.000042  -0.000027   0.000053  -0.000556  -0.000680
    10  H   -0.002289   0.000045   0.000047  -0.000255   0.000065   0.000164
    11  O   -0.001484  -0.000002   0.000164  -0.000004  -0.000382  -0.003077
    12  H   -0.001281  -0.000003   0.000115  -0.000014   0.000074   0.001542
    13  O    0.011733   0.000359   0.000704  -0.000044   0.005193  -0.015644
    14  H   -0.100451  -0.002568  -0.015423  -0.000780  -0.003854  -0.126991
    15  O   -0.041286  -0.124532  -0.001076  -0.004263   0.009504  -0.012318
    16  H    0.489662   0.012180  -0.013467   0.000071  -0.001176   0.021148
    17  C   -1.292826  -0.127908  -0.055818  -0.015582  -0.025170  -0.911824
    18  C    0.399705   0.345299   0.008582   0.011738  -0.004835   0.270090
    19  C    5.959636  -0.021560   0.422367   0.006116  -0.006336   0.328441
    20  O   -0.021560   8.100093   0.000192   0.242899   0.001558   0.006129
    21  H    0.422367   0.000192   0.508400   0.000031  -0.000293  -0.004127
    22  H    0.006116   0.242899   0.000031   0.311074  -0.000734   0.002108
    23  H   -0.006336   0.001558  -0.000293  -0.000734   0.335443   0.336048
    24  N    0.328441   0.006129  -0.004127   0.002108   0.336048   7.397589
    25  H    0.016609  -0.000401   0.002476   0.000421  -0.024417   0.338988
    26  H    0.347175  -0.005707  -0.039984  -0.000436   0.000132  -0.026670
    27  Cu  -0.088518   0.002039  -0.005183   0.003124  -0.067140  -0.351299
    28  Cl   0.027670  -0.000858   0.004856  -0.001732   0.027374   0.006568
              25         26         27         28
     1  C    0.000193  -0.004693  -0.324148   0.066816
     2  C    0.003564   0.010009   0.813169  -0.055138
     3  H    0.000044  -0.000227  -0.014543   0.001856
     4  H    0.000031  -0.000015   0.003282   0.002217
     5  H    0.000037   0.000010  -0.001879   0.000408
     6  C   -0.007511  -0.018076  -0.917516   0.106136
     7  N    0.000410  -0.005890  -0.419516   0.072949
     8  H    0.000858   0.000673   0.043092  -0.028231
     9  H   -0.000218   0.000369   0.001283  -0.015090
    10  H   -0.000094   0.001001   0.020272  -0.007851
    11  O   -0.000551   0.000848   0.018606   0.002194
    12  H   -0.001019  -0.000111  -0.007129   0.001181
    13  O    0.000134  -0.009498   0.066921  -0.046319
    14  H    0.000237   0.020439   0.032112  -0.012154
    15  O    0.003778   0.000932   0.048885  -0.013866
    16  H    0.001606  -0.041800  -0.003597  -0.000448
    17  C   -0.072907   0.094210   0.284248   0.011783
    18  C    0.029795  -0.068382  -0.120456  -0.107141
    19  C    0.016609   0.347175  -0.088518   0.027670
    20  O   -0.000401  -0.005707   0.002039  -0.000858
    21  H    0.002476  -0.039984  -0.005183   0.004856
    22  H    0.000421  -0.000436   0.003124  -0.001732
    23  H   -0.024417   0.000132  -0.067140   0.027374
    24  N    0.338988  -0.026670  -0.351299   0.006568
    25  H    0.347938  -0.001063  -0.000302  -0.018602
    26  H   -0.001063   0.541088   0.021068  -0.007714
    27  Cu  -0.000302   0.021068  30.741716  -0.718443
    28  Cl  -0.018602  -0.007714  -0.718443  17.905458
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.014871   0.028158   0.000466  -0.000031  -0.000405  -0.013115
     2  C    0.028158  -0.034319  -0.000466   0.000226  -0.000280  -0.003598
     3  H    0.000466  -0.000466   0.000542  -0.000070  -0.000016  -0.000007
     4  H   -0.000031   0.000226  -0.000070   0.000101   0.000095   0.000109
     5  H   -0.000405  -0.000280  -0.000016   0.000095   0.000119   0.000849
     6  C   -0.013115  -0.003598  -0.000007   0.000109   0.000849   0.022263
     7  N   -0.007799  -0.020869   0.000307  -0.000210  -0.000391   0.024888
     8  H    0.000997   0.000358   0.000097  -0.000121  -0.000030  -0.002371
     9  H   -0.000889   0.001658   0.000050   0.000056  -0.000087   0.000287
    10  H    0.000564   0.006007  -0.000145  -0.000111   0.000051  -0.006605
    11  O   -0.000405  -0.000570  -0.000014   0.000001  -0.000029   0.001486
    12  H   -0.000178   0.000372   0.000008  -0.000010   0.000023  -0.000123
    13  O    0.001165  -0.003429  -0.000041   0.000045  -0.000099   0.002716
    14  H    0.000048  -0.000737   0.000002  -0.000002  -0.000005   0.000737
    15  O    0.000610   0.007112  -0.000054   0.000009   0.000035  -0.007808
    16  H    0.000026  -0.000114   0.000000   0.000000   0.000000   0.000070
    17  C    0.002289  -0.031875   0.000117  -0.000069  -0.000230   0.030832
    18  C   -0.001107   0.009299   0.000013   0.000007   0.000118  -0.007495
    19  C   -0.000245   0.009371  -0.000056   0.000019   0.000061  -0.010075
    20  O   -0.000009   0.000612  -0.000002   0.000001   0.000003  -0.000562
    21  H    0.000002   0.000343  -0.000003   0.000000   0.000003  -0.000360
    22  H    0.000004   0.000061   0.000000   0.000000   0.000003  -0.000046
    23  H   -0.000178   0.000110   0.000003   0.000002   0.000005   0.000003
    24  N   -0.001743  -0.001312   0.000075   0.000015   0.000047   0.004749
    25  H   -0.000037   0.001527  -0.000015  -0.000002   0.000007  -0.001957
    26  H    0.000066  -0.000327   0.000002  -0.000002  -0.000005   0.000257
    27  Cu   0.002718   0.025849  -0.000211   0.000008   0.000299  -0.027778
    28  Cl   0.003546   0.009708  -0.000270  -0.000026   0.000045  -0.013795
               7          8          9         10         11         12
     1  C   -0.007799   0.000997  -0.000889   0.000564  -0.000405  -0.000178
     2  C   -0.020869   0.000358   0.001658   0.006007  -0.000570   0.000372
     3  H    0.000307   0.000097   0.000050  -0.000145  -0.000014   0.000008
     4  H   -0.000210  -0.000121   0.000056  -0.000111   0.000001  -0.000010
     5  H   -0.000391  -0.000030  -0.000087   0.000051  -0.000029   0.000023
     6  C    0.024888  -0.002371   0.000287  -0.006605   0.001486  -0.000123
     7  N    0.104100  -0.001445  -0.000032  -0.005963   0.000248   0.000215
     8  H   -0.001445  -0.000279   0.000220   0.000552   0.000089  -0.000042
     9  H   -0.000032   0.000220  -0.002220   0.000021  -0.000024   0.000022
    10  H   -0.005963   0.000552   0.000021   0.006451  -0.000007  -0.000056
    11  O    0.000248   0.000089  -0.000024  -0.000007  -0.000701   0.000118
    12  H    0.000215  -0.000042   0.000022  -0.000056   0.000118  -0.000074
    13  O   -0.005635   0.000193  -0.000190   0.000951  -0.000241   0.000164
    14  H    0.000247  -0.000036   0.000036   0.000049   0.000004   0.000015
    15  O   -0.021259   0.000363   0.000110   0.001735   0.000018  -0.000044
    16  H    0.000033  -0.000007   0.000009   0.000008   0.000002   0.000001
    17  C    0.012737  -0.001236   0.000950   0.001088   0.000089   0.000559
    18  C    0.006503   0.000122  -0.000240  -0.001787   0.000002  -0.000167
    19  C   -0.007404   0.000397  -0.000205   0.000324  -0.000021  -0.000176
    20  O   -0.000786   0.000028  -0.000019   0.000035   0.000000  -0.000003
    21  H   -0.000206   0.000021  -0.000005   0.000005  -0.000007  -0.000010
    22  H    0.000082  -0.000002   0.000012  -0.000040   0.000000  -0.000001
    23  H    0.000714  -0.000012  -0.000022  -0.000104   0.000001  -0.000007
    24  N    0.015391  -0.000651  -0.000218  -0.001542  -0.000111  -0.000108
    25  H   -0.001340   0.000070   0.000016   0.000070   0.000018  -0.000047
    26  H    0.000179  -0.000017   0.000013   0.000031   0.000011   0.000002
    27  Cu  -0.023781   0.002615  -0.001299   0.001191   0.000320  -0.000465
    28  Cl  -0.032595   0.000669   0.000516   0.001767  -0.000327  -0.000105
              13         14         15         16         17         18
     1  C    0.001165   0.000048   0.000610   0.000026   0.002289  -0.001107
     2  C   -0.003429  -0.000737   0.007112  -0.000114  -0.031875   0.009299
     3  H   -0.000041   0.000002  -0.000054   0.000000   0.000117   0.000013
     4  H    0.000045  -0.000002   0.000009   0.000000  -0.000069   0.000007
     5  H   -0.000099  -0.000005   0.000035   0.000000  -0.000230   0.000118
     6  C    0.002716   0.000737  -0.007808   0.000070   0.030832  -0.007495
     7  N   -0.005635   0.000247  -0.021259   0.000033   0.012737   0.006503
     8  H    0.000193  -0.000036   0.000363  -0.000007  -0.001236   0.000122
     9  H   -0.000190   0.000036   0.000110   0.000009   0.000950  -0.000240
    10  H    0.000951   0.000049   0.001735   0.000008   0.001088  -0.001787
    11  O   -0.000241   0.000004   0.000018   0.000002   0.000089   0.000002
    12  H    0.000164   0.000015  -0.000044   0.000001   0.000559  -0.000167
    13  O   -0.004254  -0.000068   0.000593  -0.000035  -0.006271   0.003383
    14  H   -0.000068   0.002843  -0.001621  -0.000160  -0.002048   0.009029
    15  O    0.000593  -0.001621   0.034423  -0.000150  -0.033979   0.010850
    16  H   -0.000035  -0.000160  -0.000150   0.000088  -0.001775   0.000355
    17  C   -0.006271  -0.002048  -0.033979  -0.001775  -0.068588   0.122389
    18  C    0.003383   0.009029   0.010850   0.000355   0.122389  -0.082899
    19  C    0.000824  -0.003663   0.010119   0.001027  -0.030807  -0.018181
    20  O    0.000020  -0.000630   0.001849  -0.000084  -0.003014  -0.004251
    21  H    0.000031  -0.000083   0.000431   0.000172  -0.000968  -0.001448
    22  H    0.000031   0.000053   0.000039   0.000004   0.000738  -0.000865
    23  H    0.000077   0.000995  -0.000411   0.000033   0.009437  -0.003348
    24  N    0.001372   0.001304  -0.008716   0.000607   0.062232  -0.044442
    25  H    0.000209  -0.000680   0.000432  -0.000057  -0.008894   0.000625
    26  H   -0.000002  -0.000124  -0.000364  -0.000077  -0.001686   0.001384
    27  Cu   0.011551  -0.001950   0.007253   0.000212  -0.022583   0.003476
    28  Cl  -0.000585  -0.001906   0.012224  -0.000106  -0.044197   0.009161
              19         20         21         22         23         24
     1  C   -0.000245  -0.000009   0.000002   0.000004  -0.000178  -0.001743
     2  C    0.009371   0.000612   0.000343   0.000061   0.000110  -0.001312
     3  H   -0.000056  -0.000002  -0.000003   0.000000   0.000003   0.000075
     4  H    0.000019   0.000001   0.000000   0.000000   0.000002   0.000015
     5  H    0.000061   0.000003   0.000003   0.000003   0.000005   0.000047
     6  C   -0.010075  -0.000562  -0.000360  -0.000046   0.000003   0.004749
     7  N   -0.007404  -0.000786  -0.000206   0.000082   0.000714   0.015391
     8  H    0.000397   0.000028   0.000021  -0.000002  -0.000012  -0.000651
     9  H   -0.000205  -0.000019  -0.000005   0.000012  -0.000022  -0.000218
    10  H    0.000324   0.000035   0.000005  -0.000040  -0.000104  -0.001542
    11  O   -0.000021   0.000000  -0.000007   0.000000   0.000001  -0.000111
    12  H   -0.000176  -0.000003  -0.000010  -0.000001  -0.000007  -0.000108
    13  O    0.000824   0.000020   0.000031   0.000031   0.000077   0.001372
    14  H   -0.003663  -0.000630  -0.000083   0.000053   0.000995   0.001304
    15  O    0.010119   0.001849   0.000431   0.000039  -0.000411  -0.008716
    16  H    0.001027  -0.000084   0.000172   0.000004   0.000033   0.000607
    17  C   -0.030807  -0.003014  -0.000968   0.000738   0.009437   0.062232
    18  C   -0.018181  -0.004251  -0.001448  -0.000865  -0.003348  -0.044442
    19  C    0.027019   0.003095   0.001531  -0.000044  -0.002243  -0.004814
    20  O    0.003095   0.002958   0.000100   0.000096  -0.000178  -0.000776
    21  H    0.001531   0.000100  -0.000125  -0.000010  -0.000199  -0.000463
    22  H   -0.000044   0.000096  -0.000010  -0.000157  -0.000007  -0.000175
    23  H   -0.002243  -0.000178  -0.000199  -0.000007  -0.004956  -0.005673
    24  N   -0.004814  -0.000776  -0.000463  -0.000175  -0.005673   0.177952
    25  H    0.003863   0.000162   0.000395   0.000000   0.000149  -0.001026
    26  H    0.000175   0.000021   0.000047  -0.000017   0.000130   0.001183
    27  Cu   0.010594   0.001388   0.000387   0.000230   0.000789  -0.063095
    28  Cl   0.010744   0.000874   0.000499  -0.000012   0.001056  -0.018428
              25         26         27         28
     1  C   -0.000037   0.000066   0.002718   0.003546
     2  C    0.001527  -0.000327   0.025849   0.009708
     3  H   -0.000015   0.000002  -0.000211  -0.000270
     4  H   -0.000002  -0.000002   0.000008  -0.000026
     5  H    0.000007  -0.000005   0.000299   0.000045
     6  C   -0.001957   0.000257  -0.027778  -0.013795
     7  N   -0.001340   0.000179  -0.023781  -0.032595
     8  H    0.000070  -0.000017   0.002615   0.000669
     9  H    0.000016   0.000013  -0.001299   0.000516
    10  H    0.000070   0.000031   0.001191   0.001767
    11  O    0.000018   0.000011   0.000320  -0.000327
    12  H   -0.000047   0.000002  -0.000465  -0.000105
    13  O    0.000209  -0.000002   0.011551  -0.000585
    14  H   -0.000680  -0.000124  -0.001950  -0.001906
    15  O    0.000432  -0.000364   0.007253   0.012224
    16  H   -0.000057  -0.000077   0.000212  -0.000106
    17  C   -0.008894  -0.001686  -0.022583  -0.044197
    18  C    0.000625   0.001384   0.003476   0.009161
    19  C    0.003863   0.000175   0.010594   0.010744
    20  O    0.000162   0.000021   0.001388   0.000874
    21  H    0.000395   0.000047   0.000387   0.000499
    22  H    0.000000  -0.000017   0.000230  -0.000012
    23  H    0.000149   0.000130   0.000789   0.001056
    24  N   -0.001026   0.001183  -0.063095  -0.018428
    25  H   -0.002370  -0.000130   0.004758   0.001089
    26  H   -0.000130  -0.000176  -0.000417  -0.000270
    27  Cu   0.004758  -0.000417   0.738277   0.088732
    28  Cl   0.001089  -0.000270   0.088732   0.056488
 Mulliken charges and spin densities:
               1          2
     1  C   -0.592444  -0.000354
     2  C   -0.199090   0.002875
     3  H    0.179864   0.000311
     4  H    0.177583   0.000039
     5  H    0.170942   0.000187
     6  C    0.704779  -0.006451
     7  N   -0.503745   0.035931
     8  H    0.236086   0.000544
     9  H    0.410692  -0.001475
    10  H    0.396361   0.004537
    11  O   -0.431558  -0.000051
    12  H    0.442990  -0.000116
    13  O   -0.401181   0.002474
    14  H    0.211498   0.001646
    15  O   -0.418559   0.013799
    16  H    0.170746   0.000082
    17  C   -0.366243  -0.014763
    18  C    0.750002   0.010486
    19  C   -0.470894   0.001229
    20  O   -0.426549   0.000927
    21  H    0.186117   0.000082
    22  H    0.447251  -0.000025
    23  H    0.412376  -0.003833
    24  N   -0.395275   0.111634
    25  H    0.379967  -0.003166
    26  H    0.192313  -0.000111
    27  Cu  -0.060151   0.759068
    28  Cl  -0.203879   0.084495
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.064054   0.000183
     2  C    0.036996   0.003419
     6  C    0.704779  -0.006451
     7  N    0.303308   0.038993
    11  O    0.011432  -0.000167
    13  O   -0.401181   0.002474
    15  O   -0.418559   0.013799
    17  C   -0.154745  -0.013117
    18  C    0.750002   0.010486
    19  C    0.078282   0.001282
    20  O    0.020702   0.000903
    24  N    0.397068   0.104634
    27  Cu  -0.060151   0.759068
    28  Cl  -0.203879   0.084495
 APT charges:
               1
     1  C    0.046518
     2  C    0.268248
     3  H    0.019531
     4  H    0.005051
     5  H   -0.003988
     6  C    1.538141
     7  N   -0.786843
     8  H    0.047727
     9  H    0.252550
    10  H    0.245258
    11  O   -0.951524
    12  H    0.418889
    13  O   -1.159952
    14  H    0.000300
    15  O   -1.227568
    16  H    0.028569
    17  C    0.258483
    18  C    1.562544
    19  C    0.047127
    20  O   -0.974298
    21  H    0.011257
    22  H    0.433768
    23  H    0.245128
    24  N   -0.677809
    25  H    0.243880
    26  H    0.021323
    27  Cu   1.860726
    28  Cl  -0.773033
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.067113
     2  C    0.315975
     6  C    1.538141
     7  N   -0.289036
    11  O   -0.532635
    13  O   -1.159952
    15  O   -1.227568
    17  C    0.258782
    18  C    1.562544
    19  C    0.108275
    20  O   -0.540530
    24  N   -0.188801
    27  Cu   1.860726
    28  Cl  -0.773033
 Electronic spatial extent (au):  <R**2>=           3611.4141
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.2497    Y=             -5.8005    Z=              1.1073  Tot=              6.3192
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -57.7350   YY=            -92.6804   ZZ=            -74.6317
   XY=             -6.3902   XZ=             -0.9001   YZ=             12.0105
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             17.2807   YY=            -17.6647   ZZ=              0.3840
   XY=             -6.3902   XZ=             -0.9001   YZ=             12.0105
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -29.2750  YYY=            -30.5201  ZZZ=              8.1240  XYY=            -20.1102
  XXY=            -20.0675  XXZ=            -10.1418  XZZ=              3.5535  YZZ=             -9.2232
  YYZ=             -5.4147  XYZ=             -6.7974
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2677.3126 YYYY=           -832.1412 ZZZZ=           -607.3736 XXXY=             11.4507
 XXXZ=             60.6365 YYYX=            -12.4842 YYYZ=             57.4283 ZZZX=             98.7649
 ZZZY=             52.0101 XXYY=           -543.7332 XXZZ=           -447.8257 YYZZ=           -245.2934
 XXYZ=             70.7205 YYXZ=             26.6365 ZZXY=             27.3738
 N-N= 1.640908995823D+03 E-N=-9.790196699774D+03  KE= 2.740065987580D+03
  Exact polarizability: 170.638   3.946 146.146  -5.973   4.262 147.063
 Approx polarizability: 146.580   4.163 128.899  -4.295   3.589 131.795
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00036      -0.40139      -0.14323      -0.13389
     2  C(13)             -0.00075      -0.83909      -0.29941      -0.27989
     3  H(1)               0.00019       0.85228       0.30411       0.28429
     4  H(1)               0.00004       0.18406       0.06568       0.06139
     5  H(1)               0.00009       0.40619       0.14494       0.13549
     6  C(13)             -0.00085      -0.95961      -0.34241      -0.32009
     7  N(14)              0.04806      15.52988       5.54145       5.18021
     8  H(1)               0.00000       0.00549       0.00196       0.00183
     9  H(1)              -0.00064      -2.86742      -1.02317      -0.95647
    10  H(1)               0.00277      12.39003       4.42107       4.13287
    11  O(17)             -0.00033       0.20050       0.07154       0.06688
    12  H(1)               0.00001       0.04907       0.01751       0.01637
    13  O(17)             -0.00011       0.06722       0.02399       0.02242
    14  H(1)               0.00096       4.29511       1.53260       1.43270
    15  O(17)              0.02602     -15.77260      -5.62806      -5.26117
    16  H(1)               0.00010       0.43389       0.15482       0.14473
    17  C(13)             -0.00260      -2.91791      -1.04118      -0.97331
    18  C(13)             -0.00056      -0.62873      -0.22435      -0.20972
    19  C(13)              0.00023       0.26198       0.09348       0.08739
    20  O(17)             -0.00013       0.08034       0.02867       0.02680
    21  H(1)               0.00001       0.05088       0.01815       0.01697
    22  H(1)              -0.00002      -0.06887      -0.02457      -0.02297
    23  H(1)              -0.00229     -10.23826      -3.65327      -3.41512
    24  N(14)              0.11231      36.28743      12.94826      12.10418
    25  H(1)              -0.00135      -6.02384      -2.14946      -2.00934
    26  H(1)              -0.00005      -0.20132      -0.07184      -0.06715
    27  Cu(63)             0.05954      70.62556      25.20095      23.55815
    28  Cl(35)             0.04718      20.68876       7.38227       6.90103
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002743     -0.001022     -0.001721
     2   Atom        0.010872     -0.003356     -0.007517
     3   Atom        0.002105     -0.000894     -0.001211
     4   Atom        0.002098     -0.000782     -0.001316
     5   Atom        0.001302      0.000205     -0.001507
     6   Atom        0.006162     -0.006337      0.000175
     7   Atom        0.037455     -0.004713     -0.032742
     8   Atom        0.011404     -0.005254     -0.006150
     9   Atom       -0.002929     -0.006240      0.009169
    10   Atom       -0.003212      0.010934     -0.007722
    11   Atom        0.002986     -0.003225      0.000238
    12   Atom        0.000661     -0.001687      0.001026
    13   Atom       -0.003462     -0.005335      0.008798
    14   Atom        0.005457     -0.002556     -0.002901
    15   Atom        0.045911     -0.030396     -0.015516
    16   Atom        0.000953     -0.000375     -0.000578
    17   Atom        0.010175     -0.004271     -0.005903
    18   Atom        0.005954     -0.009558      0.003603
    19   Atom        0.000140      0.000061     -0.000202
    20   Atom       -0.000414      0.001020     -0.000606
    21   Atom       -0.000106     -0.001483      0.001589
    22   Atom        0.001534     -0.000325     -0.001209
    23   Atom       -0.000264      0.010804     -0.010540
    24   Atom        0.081438     -0.087015      0.005577
    25   Atom       -0.004790     -0.014352      0.019142
    26   Atom       -0.001378      0.000427      0.000952
    27   Atom        0.544673      1.004799     -1.549472
    28   Atom       -0.243616      0.420236     -0.176619
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001474      0.000197      0.000159
     2   Atom       -0.006415     -0.000185      0.000039
     3   Atom       -0.001039      0.000332     -0.000094
     4   Atom       -0.001538     -0.001041      0.000454
     5   Atom       -0.002308      0.000384     -0.000269
     6   Atom       -0.004494      0.008018     -0.001803
     7   Atom       -0.063882     -0.037700      0.028277
     8   Atom        0.000147     -0.002005      0.000130
     9   Atom       -0.005552     -0.013242      0.005765
    10   Atom       -0.004457     -0.003169      0.003958
    11   Atom       -0.001067      0.002902     -0.000144
    12   Atom       -0.000374      0.002618     -0.000409
    13   Atom        0.000359      0.017311     -0.003896
    14   Atom       -0.000059     -0.001897      0.000417
    15   Atom        0.036134      0.055137      0.019844
    16   Atom        0.001681     -0.001598     -0.001089
    17   Atom        0.007467     -0.003559      0.001051
    18   Atom        0.007745      0.000613      0.000479
    19   Atom        0.002434     -0.003450     -0.002523
    20   Atom        0.006816     -0.002711     -0.004987
    21   Atom        0.000910     -0.002676     -0.001273
    22   Atom        0.002226      0.001327      0.001284
    23   Atom       -0.016757     -0.007265      0.000715
    24   Atom       -0.071299     -0.153840      0.053612
    25   Atom       -0.002893     -0.003079      0.007502
    26   Atom        0.002381     -0.003037     -0.003900
    27   Atom        0.591407     -2.603925      1.507646
    28   Atom        0.101663     -0.033924     -0.236000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0019    -0.250    -0.089    -0.083 -0.1975 -0.5047  0.8404
     1 C(13)  Bbb    -0.0014    -0.187    -0.067    -0.062  0.2593  0.7999  0.5412
              Bcc     0.0033     0.437     0.156     0.146  0.9454 -0.3248  0.0271
 
              Baa    -0.0075    -1.009    -0.360    -0.337  0.0148  0.0135  0.9998
     2 C(13)  Bbb    -0.0058    -0.781    -0.279    -0.261  0.3585  0.9334 -0.0179
              Bcc     0.0133     1.790     0.639     0.597  0.9334 -0.3587 -0.0089
 
              Baa    -0.0012    -0.665    -0.237    -0.222 -0.1840 -0.2939  0.9380
     3 H(1)   Bbb    -0.0012    -0.649    -0.231    -0.216  0.2510  0.9086  0.3339
              Bcc     0.0025     1.314     0.469     0.438  0.9503 -0.2969  0.0934
 
              Baa    -0.0016    -0.860    -0.307    -0.287  0.2234 -0.1159  0.9678
     4 H(1)   Bbb    -0.0014    -0.773    -0.276    -0.258  0.4019  0.9155  0.0169
              Bcc     0.0031     1.632     0.582     0.545  0.8880 -0.3851 -0.2511
 
              Baa    -0.0016    -0.869    -0.310    -0.290  0.6084  0.7155 -0.3434
     5 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.1405  0.3287  0.9339
              Bcc     0.0032     1.693     0.604     0.565  0.7811 -0.6164  0.0995
 
              Baa    -0.0079    -1.064    -0.380    -0.355  0.3953  0.8985 -0.1911
     6 C(13)  Bbb    -0.0050    -0.665    -0.237    -0.222 -0.4412  0.3682  0.8184
              Bcc     0.0129     1.730     0.617     0.577  0.8057 -0.2392  0.5419
 
              Baa    -0.0512    -1.976    -0.705    -0.659  0.4324  0.8207 -0.3733
     7 N(14)  Bbb    -0.0491    -1.893    -0.676    -0.632  0.4807  0.1405  0.8656
              Bcc     0.1003     3.869     1.381     1.291  0.7628 -0.5538 -0.3338
 
              Baa    -0.0064    -3.412    -1.218    -1.138  0.1121 -0.1266  0.9856
     8 H(1)   Bbb    -0.0052    -2.794    -0.997    -0.932  0.0065  0.9919  0.1266
              Bcc     0.0116     6.206     2.214     2.070  0.9937  0.0078 -0.1120
 
              Baa    -0.0121    -6.445    -2.300    -2.150  0.8279  0.3795  0.4130
     9 H(1)   Bbb    -0.0080    -4.243    -1.514    -1.415 -0.1843  0.8795 -0.4387
              Bcc     0.0200    10.688     3.814     3.565 -0.5297  0.2871  0.7981
 
              Baa    -0.0095    -5.064    -1.807    -1.689  0.3969 -0.0904  0.9134
    10 H(1)   Bbb    -0.0038    -2.020    -0.721    -0.674  0.8696  0.3555 -0.3427
              Bcc     0.0133     7.083     2.528     2.363 -0.2937  0.9303  0.2197
 
              Baa    -0.0034     0.250     0.089     0.083  0.2217  0.9655 -0.1367
    11 O(17)  Bbb    -0.0015     0.108     0.039     0.036 -0.4896  0.2315  0.8407
              Bcc     0.0049    -0.358    -0.128    -0.119  0.8433 -0.1194  0.5240
 
              Baa    -0.0018    -0.950    -0.339    -0.317  0.7109 -0.1568 -0.6856
    12 H(1)   Bbb    -0.0017    -0.931    -0.332    -0.311  0.1864  0.9820 -0.0312
              Bcc     0.0035     1.881     0.671     0.628  0.6782 -0.1056  0.7273
 
              Baa    -0.0163     1.179     0.421     0.393  0.7839 -0.2305 -0.5765
    13 O(17)  Bbb    -0.0051     0.367     0.131     0.122  0.2524  0.9667 -0.0434
              Bcc     0.0214    -1.546    -0.552    -0.516  0.5673 -0.1114  0.8159
 
              Baa    -0.0035    -1.857    -0.663    -0.619  0.1884 -0.3940  0.8996
    14 H(1)   Bbb    -0.0024    -1.275    -0.455    -0.425  0.0992  0.9190  0.3817
              Bcc     0.0059     3.132     1.118     1.045  0.9771 -0.0173 -0.2122
 
              Baa    -0.0482     3.491     1.246     1.164 -0.5604  0.2603  0.7863
    15 O(17)  Bbb    -0.0439     3.179     1.134     1.060 -0.1262  0.9114 -0.3917
              Bcc     0.0922    -6.669    -2.380    -2.225  0.8186  0.3187  0.4779
 
              Baa    -0.0016    -0.849    -0.303    -0.283  0.3714  0.2794  0.8855
    16 H(1)   Bbb    -0.0015    -0.810    -0.289    -0.270 -0.5708  0.8208 -0.0196
              Bcc     0.0031     1.659     0.592     0.553  0.7323  0.4982 -0.4643
 
              Baa    -0.0093    -1.245    -0.444    -0.415 -0.3782  0.6926 -0.6142
    17 C(13)  Bbb    -0.0045    -0.602    -0.215    -0.201 -0.1268  0.6185  0.7755
              Bcc     0.0138     1.847     0.659     0.616  0.9170  0.3711 -0.1461
 
              Baa    -0.0128    -1.713    -0.611    -0.571 -0.3819  0.9241 -0.0127
    18 C(13)  Bbb     0.0035     0.471     0.168     0.157 -0.1263 -0.0386  0.9912
              Bcc     0.0093     1.242     0.443     0.414  0.9155  0.3802  0.1314
 
              Baa    -0.0035    -0.469    -0.167    -0.157  0.6557  0.0835  0.7504
    19 C(13)  Bbb    -0.0021    -0.286    -0.102    -0.095 -0.4490  0.8421  0.2986
              Bcc     0.0056     0.755     0.270     0.252  0.6070  0.5327 -0.5897
 
              Baa    -0.0070     0.504     0.180     0.168 -0.6261  0.7205  0.2981
    20 O(17)  Bbb    -0.0031     0.223     0.080     0.074  0.5374  0.1218  0.8345
              Bcc     0.0100    -0.727    -0.259    -0.242  0.5650  0.6827 -0.4634
 
              Baa    -0.0021    -1.103    -0.394    -0.368  0.7808  0.1197  0.6132
    21 H(1)   Bbb    -0.0019    -1.028    -0.367    -0.343 -0.2613  0.9541  0.1465
              Bcc     0.0040     2.132     0.761     0.711 -0.5675 -0.2746  0.7762
 
              Baa    -0.0022    -1.153    -0.411    -0.385  0.1627 -0.6904  0.7048
    22 H(1)   Bbb    -0.0015    -0.817    -0.292    -0.273  0.6192 -0.4847 -0.6178
              Bcc     0.0037     1.970     0.703     0.657  0.7682  0.5370  0.3487
 
              Baa    -0.0173    -9.206    -3.285    -3.071  0.6497  0.3711  0.6635
    23 H(1)   Bbb    -0.0064    -3.396    -1.212    -1.133 -0.4702 -0.4895  0.7343
              Bcc     0.0236    12.602     4.497     4.204 -0.5973  0.7891  0.1435
 
              Baa    -0.1158    -4.465    -1.593    -1.489  0.6473  0.4251  0.6327
    24 N(14)  Bbb    -0.1115    -4.300    -1.534    -1.434 -0.0790  0.8630 -0.4990
              Bcc     0.2273     8.765     3.128     2.924  0.7582 -0.2730 -0.5922
 
              Baa    -0.0164    -8.740    -3.119    -2.915  0.1908  0.9637 -0.1870
    25 H(1)   Bbb    -0.0049    -2.598    -0.927    -0.867  0.9718 -0.1587  0.1742
              Bcc     0.0213    11.338     4.046     3.782 -0.1382  0.2150  0.9668
 
              Baa    -0.0035    -1.890    -0.674    -0.630  0.6590  0.2876  0.6950
    26 H(1)   Bbb    -0.0029    -1.568    -0.560    -0.523 -0.6101  0.7448  0.2703
              Bcc     0.0065     3.458     1.234     1.154 -0.4398 -0.6022  0.6663
 
              Baa    -3.8279  -541.964  -193.386  -180.780  0.5169 -0.3119  0.7972
    27 Cu(63) Bbb     1.3972   197.822    70.588    65.986  0.4547  0.8890  0.0530
              Bcc     2.4307   344.141   122.798   114.793  0.7253 -0.3351 -0.6014
 
              Baa    -0.2600   -13.608    -4.856    -4.539  0.7067 -0.3238 -0.6290
    28 Cl(35) Bbb    -0.2574   -13.470    -4.806    -4.493  0.6936  0.1419  0.7062
              Bcc     0.5174    27.078     9.662     9.032  0.1394  0.9354 -0.3249
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  2 10:32:06 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Mon Aug  2 10:32:15 2021, MaxMem=  4294967296 cpu:       144.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 10:32:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 10:35:55 2021, MaxMem=  4294967296 cpu:      3523.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.85084377D-01-2.28208039D+00 4.35653452D-01
 Polarizability= 1.70637715D+02 3.94592604D+00 1.46145717D+02
                -5.97310704D+00 4.26192047D+00 1.47062674D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001970858   -0.001219288   -0.001046442
      2        6          -0.006699976    0.004445157    0.011039709
      3        1          -0.000484070   -0.000086494    0.000614100
      4        1           0.000279414    0.000044706   -0.000263996
      5        1          -0.000179829   -0.000208091    0.000315683
      6        6          -0.007389055   -0.004846934    0.003835600
      7        7          -0.015036681    0.012955729   -0.015778147
      8        1          -0.000011010   -0.000131819    0.000317635
      9        1          -0.004001616    0.001328107    0.004969614
     10        1           0.008594580   -0.006570528   -0.005522004
     11        8          -0.000496281   -0.000189193    0.000598177
     12        1           0.000026275    0.000079064    0.000045956
     13        8          -0.009397400   -0.007601900    0.005931618
     14        1           0.000754052   -0.000238241    0.000288784
     15        8           0.011986879   -0.005102406    0.007238318
     16        1           0.000002658   -0.000386183    0.000187549
     17        6          -0.001428346   -0.001713298   -0.002131128
     18        6          -0.003355122    0.003309426    0.000755135
     19        6           0.000985608    0.000149914    0.000429618
     20        8           0.003480358   -0.000433362    0.000803821
     21        1          -0.000104706   -0.000020724    0.000067117
     22        1          -0.000416711   -0.000255808   -0.000280883
     23        1          -0.000214904   -0.000616271    0.002480122
     24        7           0.017258034   -0.008484446   -0.000754678
     25        1          -0.003417718    0.001198842    0.002429095
     26        1          -0.000266128   -0.000230181   -0.000140625
     27       29           0.086030960   -0.090468027    0.132540313
     28       17          -0.074528409    0.105292249   -0.148970060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.148970060 RMS     0.029671482
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 10:35:56 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.195816212 RMS     0.018491851
 Search for a local minimum.
 Step number   1 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18492D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00227  -0.00130  -0.00078   0.00015   0.00236
     Eigenvalues ---    0.00275   0.00288   0.00519   0.01211   0.01322
     Eigenvalues ---    0.01677   0.01938   0.01972   0.02964   0.02993
     Eigenvalues ---    0.03489   0.03762   0.04134   0.04273   0.04377
     Eigenvalues ---    0.04467   0.04751   0.04812   0.04818   0.04844
     Eigenvalues ---    0.04924   0.05299   0.05348   0.05621   0.05948
     Eigenvalues ---    0.06071   0.06466   0.07334   0.07960   0.09677
     Eigenvalues ---    0.11203   0.12474   0.13337   0.13351   0.13691
     Eigenvalues ---    0.15801   0.15811   0.15925   0.16173   0.16484
     Eigenvalues ---    0.17034   0.18488   0.20544   0.22324   0.25510
     Eigenvalues ---    0.25650   0.26751   0.29494   0.31046   0.31083
     Eigenvalues ---    0.33667   0.34647   0.35920   0.36037   0.36127
     Eigenvalues ---    0.36375   0.36445   0.36474   0.37091   0.37158
     Eigenvalues ---    0.38701   0.47183   0.47192   0.47689   0.47952
     Eigenvalues ---    0.49327   0.50850   0.51483   0.55221   0.55267
     Eigenvalues ---    0.81122   0.88838   1.15635
 Eigenvalue     1 is  -2.27D-03 should be greater than     0.000000 Eigenvector:
                          D27       D33       D30       D69       D72
   1                    0.33638   0.33567   0.32708   0.32338   0.30318
                          D75       A50       D28       D34       D31
   1                    0.29620   0.27336   0.22939   0.22869   0.22009
 Eigenvalue     2 is  -1.30D-03 should be greater than     0.000000 Eigenvector:
                          D35       D15       D13       D11       D24
   1                    0.26138   0.24325   0.24262   0.23882  -0.21887
                          D14       D12       D21       D10       D18
   1                    0.21739   0.21676  -0.21462   0.21296  -0.21032
 Eigenvalue     3 is  -7.85D-04 should be greater than     0.000000 Eigenvector:
                          D32       D29       D35       D15       D11
   1                   -0.31477  -0.31183  -0.30664   0.26798   0.26246
                          D13       D14       D10       D12       A50
   1                    0.25279   0.23296   0.22744   0.21777   0.17518
 RFO step:  Lambda=-9.11579889D-02 EMin=-2.27312266D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.462
 Iteration  1 RMS(Cart)=  0.11157219 RMS(Int)=  0.00480387
 Iteration  2 RMS(Cart)=  0.01291931 RMS(Int)=  0.00059776
 Iteration  3 RMS(Cart)=  0.00010812 RMS(Int)=  0.00059643
 Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00059643
 ITry= 1 IFail=0 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87793   0.00114   0.00000   0.00040   0.00040   2.87834
    R2        2.04680   0.00026   0.00000  -0.00022  -0.00022   2.04658
    R3        2.04960  -0.00004   0.00000   0.00011   0.00011   2.04971
    R4        2.05299   0.00032   0.00000   0.00090   0.00090   2.05388
    R5        2.86119   0.00672   0.00000  -0.00306  -0.00306   2.85813
    R6        2.78366   0.02036   0.00000   0.00400   0.00400   2.78766
    R7        2.05608  -0.00030   0.00000  -0.00024  -0.00024   2.05585
    R8        2.47448   0.00036   0.00000   0.00116   0.00116   2.47564
    R9        2.29239  -0.00573   0.00000  -0.00111  -0.00111   2.29129
   R10        1.90889   0.00057   0.00000   0.00051   0.00051   1.90941
   R11        1.91202  -0.00238   0.00000  -0.00205  -0.00205   1.90997
   R12        3.93774   0.01978   0.00000  -0.07104  -0.07104   3.86670
   R13        1.81955  -0.00010   0.00000  -0.00010  -0.00010   1.81945
   R14        2.05129   0.00040   0.00000   0.00019   0.00019   2.05147
   R15        2.30924  -0.00148   0.00000   0.00110   0.00125   2.31049
   R16        3.82712   0.01499   0.00000  -0.01291  -0.01305   3.81407
   R17        2.04768   0.00020   0.00000   0.00022   0.00022   2.04789
   R18        2.84408   0.00017   0.00000  -0.00106  -0.00079   2.84329
   R19        2.88575   0.00061   0.00000   0.00125   0.00125   2.88701
   R20        2.78183  -0.00101   0.00000  -0.00416  -0.00405   2.77777
   R21        2.45444   0.00310   0.00000  -0.00039  -0.00039   2.45405
   R22        2.05010   0.00000   0.00000   0.00021   0.00021   2.05031
   R23        2.05162   0.00012   0.00000   0.00036   0.00036   2.05198
   R24        1.82132  -0.00045   0.00000  -0.00007  -0.00007   1.82125
   R25        1.91128  -0.00241   0.00000  -0.00103  -0.00103   1.91025
   R26        1.90724   0.00017   0.00000  -0.00034  -0.00034   1.90689
   R27        3.92825   0.01117   0.00000   0.02054   0.02033   3.94858
   R28        3.47579   0.19582   0.00000   0.15627   0.15627   3.63206
    A1        1.93083   0.00111   0.00000   0.00154   0.00154   1.93237
    A2        1.90755  -0.00080   0.00000  -0.00016  -0.00016   1.90739
    A3        1.93589   0.00025   0.00000  -0.00170  -0.00170   1.93419
    A4        1.89475  -0.00012   0.00000   0.00036   0.00036   1.89511
    A5        1.89656  -0.00059   0.00000  -0.00014  -0.00014   1.89642
    A6        1.89750   0.00013   0.00000   0.00011   0.00011   1.89761
    A7        1.97583  -0.02304   0.00000  -0.00184  -0.00183   1.97400
    A8        1.96812  -0.00697   0.00000  -0.00672  -0.00672   1.96140
    A9        1.90052   0.00526   0.00000   0.00598   0.00596   1.90648
   A10        1.89751   0.02804   0.00000   0.01209   0.01210   1.90960
   A11        1.83184   0.00351   0.00000  -0.00555  -0.00553   1.82631
   A12        1.88297  -0.00566   0.00000  -0.00410  -0.00408   1.87889
   A13        1.98100  -0.00734   0.00000  -0.00334  -0.00334   1.97766
   A14        2.15471   0.01385   0.00000   0.00302   0.00301   2.15773
   A15        2.14674  -0.00635   0.00000   0.00039   0.00039   2.14713
   A16        1.91068  -0.01302   0.00000  -0.01450  -0.01681   1.89387
   A17        1.91535  -0.03449   0.00000  -0.00329   0.00014   1.91548
   A18        1.68078   0.07127   0.00000   0.10409   0.10530   1.78608
   A19        1.84529   0.01509   0.00000   0.01562   0.01440   1.85969
   A20        1.75464  -0.01722   0.00000   0.02238   0.02102   1.77566
   A21        2.33001  -0.02189   0.00000  -0.11551  -0.11666   2.21335
   A22        1.92373  -0.00004   0.00000  -0.00033  -0.00033   1.92340
   A23        2.01609   0.00345   0.00000   0.01092   0.01055   2.02664
   A24        1.88360   0.00072   0.00000   0.00340   0.00345   1.88706
   A25        1.90825  -0.00051   0.00000   0.00162   0.00165   1.90990
   A26        1.93644   0.00009   0.00000   0.00555   0.00552   1.94197
   A27        1.92006  -0.00065   0.00000  -0.00417  -0.00435   1.91570
   A28        1.86812  -0.00077   0.00000  -0.00461  -0.00445   1.86367
   A29        1.94605   0.00109   0.00000  -0.00181  -0.00189   1.94416
   A30        2.13440  -0.00012   0.00000  -0.00361  -0.00351   2.13090
   A31        2.14425   0.00070   0.00000  -0.00117  -0.00122   2.14303
   A32        2.00434  -0.00062   0.00000   0.00472   0.00466   2.00900
   A33        1.92412   0.00060   0.00000   0.00214   0.00214   1.92625
   A34        1.89085  -0.00021   0.00000   0.00021   0.00021   1.89106
   A35        1.90188  -0.00021   0.00000   0.00178   0.00178   1.90365
   A36        1.90665  -0.00008   0.00000  -0.00014  -0.00014   1.90651
   A37        1.93703   0.00011   0.00000  -0.00251  -0.00251   1.93452
   A38        1.90261  -0.00024   0.00000  -0.00146  -0.00146   1.90115
   A39        1.93947  -0.00057   0.00000  -0.00002  -0.00002   1.93945
   A40        1.92041  -0.00136   0.00000   0.00645   0.00659   1.92700
   A41        1.91535   0.00022   0.00000   0.00100   0.00101   1.91637
   A42        1.94217   0.00473   0.00000   0.00108   0.00072   1.94289
   A43        1.84184   0.00152   0.00000   0.00265   0.00259   1.84443
   A44        1.84382  -0.00159   0.00000   0.00232   0.00231   1.84613
   A45        1.99552  -0.00379   0.00000  -0.01265  -0.01245   1.98307
   A46        1.57516   0.00566   0.00000   0.02505   0.02721   1.60236
   A47        2.67442   0.00200   0.00000   0.08460   0.08466   2.75907
   A48        2.02688  -0.02515   0.00000  -0.11579  -0.11517   1.91171
   A49        1.39289  -0.00653   0.00000  -0.00767  -0.00722   1.38567
   A50        2.28086   0.00842   0.00000   0.09765   0.09810   2.37896
   A51        1.54653   0.02348   0.00000   0.02793   0.02854   1.57507
    D1       -1.02763   0.00657   0.00000   0.01066   0.01066  -1.01697
    D2        3.09207  -0.00733   0.00000   0.00121   0.00120   3.09327
    D3        1.00269   0.00063   0.00000   0.00656   0.00656   1.00925
    D4       -3.11298   0.00653   0.00000   0.00936   0.00936  -3.10362
    D5        1.00672  -0.00736   0.00000  -0.00009  -0.00010   1.00662
    D6       -1.08266   0.00060   0.00000   0.00526   0.00526  -1.07740
    D7        1.07832   0.00673   0.00000   0.01038   0.01038   1.08871
    D8       -1.08517  -0.00716   0.00000   0.00093   0.00092  -1.08424
    D9        3.10864   0.00080   0.00000   0.00628   0.00629   3.11493
   D10        0.75791   0.00043   0.00000   0.02522   0.02521   0.78313
   D11       -2.42370   0.00473   0.00000   0.02707   0.02707  -2.39663
   D12        2.95953  -0.00378   0.00000   0.02447   0.02447   2.98401
   D13       -0.22208   0.00053   0.00000   0.02632   0.02633  -0.19575
   D14       -1.31259   0.00423   0.00000   0.02247   0.02247  -1.29012
   D15        1.78898   0.00853   0.00000   0.02432   0.02432   1.81330
   D16       -1.47897   0.00838   0.00000  -0.02157  -0.02165  -1.50062
   D17        0.53893  -0.00032   0.00000  -0.01288  -0.01381   0.52512
   D18        2.99709   0.00173   0.00000  -0.08346  -0.08249   2.91460
   D19        2.59814   0.02197   0.00000  -0.02358  -0.02364   2.57450
   D20       -1.66714   0.01327   0.00000  -0.01489  -0.01580  -1.68294
   D21        0.79102   0.01533   0.00000  -0.08547  -0.08449   0.70653
   D22        0.62051   0.00681   0.00000  -0.02103  -0.02109   0.59942
   D23        2.63841  -0.00189   0.00000  -0.01234  -0.01325   2.62516
   D24       -1.18661   0.00016   0.00000  -0.08292  -0.08193  -1.26854
   D25        3.09076   0.00238   0.00000   0.00187   0.00187   3.09263
   D26       -0.01102  -0.00243   0.00000  -0.00004  -0.00004  -0.01106
   D27       -2.91696  -0.00158   0.00000   0.16395   0.16561  -2.75135
   D28       -1.74061  -0.00652   0.00000   0.13014   0.13223  -1.60838
   D29        0.97967  -0.00276   0.00000   0.08665   0.08870   1.06837
   D30        1.42535  -0.00209   0.00000   0.14947   0.14875   1.57410
   D31        2.60170  -0.00704   0.00000   0.11567   0.11536   2.71707
   D32       -0.96121  -0.00328   0.00000   0.07217   0.07184  -0.88937
   D33       -0.73567   0.01402   0.00000   0.19504   0.19329  -0.54237
   D34        0.44069   0.00908   0.00000   0.16123   0.15991   0.60060
   D35       -3.12222   0.01284   0.00000   0.11774   0.11638  -3.00584
   D36        0.00823  -0.00367   0.00000  -0.00988  -0.01009  -0.00186
   D37       -3.11106  -0.00197   0.00000  -0.00657  -0.00670  -3.11776
   D38        2.52623   0.00593   0.00000   0.08624   0.08572   2.61194
   D39       -0.17922   0.00368   0.00000   0.00216   0.00236  -0.17685
   D40       -1.56183  -0.01949   0.00000   0.00490   0.00503  -1.55679
   D41        2.33316   0.00149   0.00000   0.02089   0.02098   2.35413
   D42       -0.82908  -0.00007   0.00000   0.01776   0.01777  -0.81131
   D43       -1.86930   0.00094   0.00000   0.02248   0.02253  -1.84677
   D44        1.25165  -0.00062   0.00000   0.01936   0.01932   1.27097
   D45        0.24782   0.00141   0.00000   0.01504   0.01505   0.26287
   D46       -2.91442  -0.00015   0.00000   0.01191   0.01185  -2.90257
   D47        1.04599  -0.00011   0.00000   0.00605   0.00606   1.05204
   D48       -1.02993  -0.00017   0.00000   0.00458   0.00459  -1.02533
   D49       -3.12828   0.00010   0.00000   0.00806   0.00806  -3.12022
   D50       -1.01962  -0.00030   0.00000   0.00341   0.00345  -1.01617
   D51       -3.09553  -0.00036   0.00000   0.00194   0.00198  -3.09355
   D52        1.08930  -0.00009   0.00000   0.00542   0.00545   1.09475
   D53       -3.08944   0.00039   0.00000   0.01299   0.01295  -3.07649
   D54        1.11783   0.00033   0.00000   0.01152   0.01148   1.12932
   D55       -0.98052   0.00061   0.00000   0.01500   0.01495  -0.96557
   D56       -0.37674   0.00015   0.00000  -0.00808  -0.00811  -0.38485
   D57        1.64256   0.00134   0.00000  -0.00060  -0.00056   1.64200
   D58       -2.41429   0.00009   0.00000  -0.01559  -0.01553  -2.42981
   D59        1.67425   0.00062   0.00000  -0.00370  -0.00360   1.67065
   D60       -2.58964   0.00180   0.00000   0.00379   0.00395  -2.58569
   D61       -0.36330   0.00056   0.00000  -0.01121  -0.01101  -0.37432
   D62       -2.50832  -0.00003   0.00000  -0.01280  -0.01281  -2.52113
   D63       -0.48903   0.00116   0.00000  -0.00531  -0.00526  -0.49429
   D64        1.73731  -0.00009   0.00000  -0.02031  -0.02023   1.71708
   D65        0.01279  -0.00065   0.00000  -0.00016  -0.00020   0.01259
   D66       -3.10803   0.00092   0.00000   0.00302   0.00306  -3.10496
   D67       -0.91076   0.00012   0.00000   0.04087   0.04124  -0.86952
   D68        0.30607  -0.00234   0.00000   0.00622   0.00603   0.31210
   D69        2.60690   0.00145   0.00000   0.10135   0.10136   2.70826
   D70       -2.99455   0.00015   0.00000   0.03113   0.03150  -2.96305
   D71       -1.77772  -0.00231   0.00000  -0.00352  -0.00370  -1.78142
   D72        0.52311   0.00148   0.00000   0.09162   0.09162   0.61473
   D73        1.27137   0.00131   0.00000   0.03309   0.03343   1.30480
   D74        2.48820  -0.00114   0.00000  -0.00155  -0.00178   2.48643
   D75       -1.49415   0.00265   0.00000   0.09358   0.09355  -1.40060
         Item               Value     Threshold  Converged?
 Maximum Force            0.195816     0.000450     NO 
 RMS     Force            0.018492     0.000300     NO 
 Maximum Displacement     0.428253     0.001800     NO 
 RMS     Displacement     0.115217     0.001200     NO 
 Predicted change in Energy=-3.985934D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 10:35:56 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.118056    1.127687    2.294803
      2          6           0       -2.219197    1.031586    1.068912
      3          1           0       -4.142670    0.888394    2.038290
      4          1           0       -3.086451    2.139720    2.683745
      5          1           0       -2.785626    0.444625    3.072106
      6          6           0       -2.239724   -0.336210    0.423750
      7          7           0       -0.825185    1.413997    1.363207
      8          1           0       -2.590301    1.704444    0.298790
      9          1           0       -0.741428    2.416745    1.271448
     10          1           0       -0.606369    1.193586    2.325017
     11          8           0       -3.445571   -0.833123    0.300261
     12          1           0       -3.410689   -1.681610   -0.153454
     13          8           0       -1.246811   -0.903520    0.020725
     14          1           0        3.285306   -1.141482   -1.462762
     15          8           0        1.921422    0.684454    0.696090
     16          1           0        2.958915   -2.862867    0.301883
     17          6           0        2.413516   -1.099107   -0.817241
     18          6           0        2.718710   -0.162965    0.320449
     19          6           0        2.116505   -2.495018   -0.272082
     20          8           0        3.873852   -0.341589    0.886292
     21          1           0        1.945667   -3.173665   -1.101195
     22          1           0        3.995920    0.264607    1.625526
     23          1           0        1.553690    0.011554   -2.315905
     24          7           0        1.252258   -0.541841   -1.525506
     25          1           0        0.696592   -1.289993   -1.912488
     26          1           0        1.234193   -2.482927    0.360745
     27         29           0        0.168408    0.759233   -0.301387
     28         17           0       -0.509665    1.667797   -1.853426
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523152   0.000000
     3  H    1.083003   2.158691   0.000000
     4  H    1.084659   2.141910   1.760122   0.000000
     5  H    1.086869   2.162903   1.762747   1.764842   0.000000
     6  C    2.532844   1.512455   2.779855   3.457565   2.814516
     7  N    2.491406   1.475167   3.426034   2.717319   2.775490
     8  H    2.143652   1.087908   2.470152   2.474599   3.052307
     9  H    2.890897   2.035557   3.806882   2.751447   3.363089
    10  H    2.512732   2.050672   3.561008   2.678555   2.422446
    11  O    2.816068   2.360499   2.543681   3.827239   3.122706
    12  H    3.737880   3.205505   3.456076   4.770471   3.913542
    13  O    3.577539   2.406006   3.958222   4.442664   3.673741
    14  H    7.763470   6.436704   8.458877   8.280042   7.741897
    15  O    5.305532   4.171837   6.214202   5.580982   5.278187
    16  H    7.538291   6.524412   8.217030   8.200341   7.184246
    17  C    6.726196   5.436861   7.422115   7.279872   6.673919
    18  C    6.295371   5.135181   7.150865   6.677382   6.183728
    19  C    6.863928   5.747479   7.480813   7.568914   6.622384
    20  O    7.282132   6.248536   8.191738   7.604837   7.052982
    21  H    7.461616   6.303934   7.963952   8.238934   7.272798
    22  H    7.197325   6.286951   8.172890   7.402422   6.936451
    23  H    6.658047   5.170312   7.223322   7.145383   6.931657
    24  N    6.040011   4.610605   6.622044   6.613091   6.198037
    25  H    6.172359   4.772871   6.616077   6.870204   6.323046
    26  H    5.976553   4.977872   6.564345   6.740413   5.664008
    27  Cu   4.204379   2.766325   4.906747   4.627187   4.495080
    28  Cl   4.929830   3.444898   5.380673   5.239128   5.562104
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.438591   0.000000
     8  H    2.074316   2.081580   0.000000
     9  H    3.246883   1.010415   2.207208   0.000000
    10  H    2.936484   1.010712   2.881415   1.619989   0.000000
    11  O    1.310053   3.611901   2.677824   4.337884   4.033392
    12  H    1.874679   4.309045   3.513250   5.094293   4.719510
    13  O    1.212496   2.711256   2.946822   3.583836   3.180846
    14  H    5.893501   5.604704   6.762035   6.029218   5.911425
    15  O    4.293141   2.919096   4.642614   3.228411   3.049974
    16  H    5.781410   5.808390   7.187082   6.519732   5.767074
    17  C    4.875932   4.643191   5.843253   5.165027   4.924422
    18  C    4.962536   4.016634   5.627902   4.419487   4.112746
    19  C    4.911351   5.158305   6.333672   5.888606   5.269228
    20  O    6.131051   5.038896   6.805635   5.390506   4.949654
    21  H    5.281487   5.898944   6.806681   6.640979   6.109394
    22  H    6.378754   4.963160   6.871074   5.215317   4.746931
    23  H    4.692189   4.600191   5.184126   4.890973   5.253685
    24  N    4.004476   4.060263   4.810313   4.533318   4.614405
    25  H    3.871649   4.511933   4.965891   5.093649   5.081567
    26  H    4.084173   4.520175   5.671390   5.360900   4.556620
    27  Cu   2.743159   2.046170   2.977265   2.459463   2.772533
    28  Cl   3.492088   3.242020   2.993730   3.221720   4.206377
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962810   0.000000
    13  O    2.217575   2.306107   0.000000
    14  H    6.964772   6.844149   4.774667   0.000000
    15  O    5.591452   5.895030   3.607697   3.139246   0.000000
    16  H    6.718430   6.494194   4.648250   2.486699   3.716892
    17  C    5.970633   5.890780   3.760111   1.085593   2.390276
    18  C    6.200636   6.332487   4.045197   2.111484   1.222659
    19  C    5.833194   5.587984   3.732358   2.148459   3.329333
    20  O    7.359279   7.479389   5.223616   2.550347   2.213803
    21  H    6.042157   5.640477   4.074822   2.460718   4.256278
    22  H    7.637874   7.861958   5.605902   3.466926   2.311637
    23  H    5.705297   5.673451   3.760320   2.248520   3.108076
    24  N    5.048552   4.992462   2.960911   2.120564   2.624323
    25  H    4.718316   4.485234   2.768301   2.631682   3.493326
    26  H    4.962429   4.741459   2.960663   3.054786   3.258380
    27  Cu   3.994799   4.334689   2.207113   3.831001   2.018319
    28  Cl   4.417297   4.745984   3.266113   4.737771   3.657482
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.158877   0.000000
    18  C    2.710630   1.504607   0.000000
    19  C    1.083699   1.527738   2.480366   0.000000
    20  O    2.745085   2.368214   1.298629   3.011205   0.000000
    21  H    1.758378   2.145531   3.418038   1.084977   3.960891
    22  H    3.550846   3.214160   1.875449   3.840397   0.963764
    23  H    4.133978   2.053987   2.887576   3.282815   3.970130
    24  N    3.411626   1.469934   2.387798   2.476468   3.567860
    25  H    3.534894   2.045442   3.216389   2.481767   4.339080
    26  H    1.767056   2.166428   2.754567   1.085859   3.439379
    27  Cu   4.611993   2.959737   2.782296   3.792900   4.043848
    28  Cl   6.099453   4.156251   4.301143   5.169763   5.546071
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.843579   0.000000
    23  H    3.431441   4.643641   0.000000
    24  N    2.754515   4.255237   1.010859   0.000000
    25  H    2.401375   5.081327   1.609778   1.009085   0.000000
    26  H    1.766517   4.095821   3.672733   2.706674   2.622917
    27  Cu   4.389309   4.313641   2.556622   2.089496   2.659691
    28  Cl   5.480352   5.862793   2.685975   2.845067   3.194850
                   26         27         28
    26  H    0.000000
    27  Cu   3.476481   0.000000
    28  Cl   5.017181   1.922003   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.75D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.635385   -1.262058   -1.114947
      2          6           0        2.534642   -0.351917   -0.585797
      3          1           0        4.512190   -1.211177   -0.481292
      4          1           0        3.912515   -0.945223   -2.114598
      5          1           0        3.296449   -2.293856   -1.157352
      6          6           0        2.117508   -0.685894    0.829116
      7          7           0        1.345292   -0.343040   -1.458429
      8          1           0        2.909415    0.667793   -0.528530
      9          1           0        1.484383    0.347030   -2.183270
     10          1           0        1.256597   -1.235763   -1.923958
     11          8           0        3.130757   -0.899146    1.631666
     12          1           0        2.816928   -1.063988    2.526843
     13          8           0        0.963490   -0.713905    1.200067
     14          1           0       -3.687906    0.325623    0.914863
     15          8           0       -1.569583   -0.256215   -1.327688
     16          1           0       -3.464590   -2.125983    1.266190
     17          6           0       -2.729513   -0.160210    0.760077
     18          6           0       -2.597594   -0.479025   -0.704435
     19          6           0       -2.676066   -1.450429    1.576449
     20          8           0       -3.641909   -1.030476   -1.244570
     21          1           0       -2.820640   -1.215684    2.625815
     22          1           0       -3.483843   -1.239200   -2.172088
     23          1           0       -1.915363    1.701265    1.061631
     24          7           0       -1.615904    0.736589    1.101152
     25          1           0       -1.330010    0.578710    2.055925
     26          1           0       -1.717005   -1.944947    1.455026
     27         29           0       -0.055700    0.569120   -0.278598
     28         17           0        0.527779    2.348895    0.152735
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8096494      0.3493505      0.3358649
 Leave Link  202 at Mon Aug  2 10:35:56 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1622.4726203483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2112
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    284.938 Ang**2
 GePol: Cavity volume                                =    299.195 Ang**3
 Leave Link  301 at Mon Aug  2 10:35:56 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.84D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 10:35:58 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 10:35:58 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.985978   -0.166868    0.001209    0.000811 Ang= -19.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.02567629357    
 Leave Link  401 at Mon Aug  2 10:36:02 2021, MaxMem=  4294967296 cpu:        53.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13381632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    137.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.60D-15 for   1916   1612.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for    340.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.00D-12 for   1889   1866.
 E= -2747.51711517993    
 DIIS: error= 1.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51711517993     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 1.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-01 BMatP= 4.43D-01
 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.99D-02 MaxDP=1.13D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.08D-02    CP:  1.54D+00
 E= -2745.52166348905     Delta-E=        1.995451690876 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.83D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51711517993     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 5.83D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D+01 BMatP= 4.43D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.979D+00 0.214D-01
 Coeff:      0.979D+00 0.214D-01
 Gap=     0.051 Goal=   None    Shift=    0.000
 Gap=     0.361 Goal=   None    Shift=    0.000
 RMSDP=1.59D-01 MaxDP=2.14D+01 DE= 2.00D+00 OVMax= 2.94D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.04D-03    CP:  9.68D-01  1.67D-04
 E= -2747.54703887124     Delta-E=       -2.025375382183 Rises=F Damp=F
 DIIS: error= 3.40D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.54703887124     IErMin= 3 ErrMin= 3.40D-03
 ErrMax= 3.40D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-02 BMatP= 4.43D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.872D-02 0.370D-01 0.954D+00
 Coeff:      0.872D-02 0.370D-01 0.954D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.97D-03 MaxDP=6.77D-01 DE=-2.03D+00 OVMax= 1.38D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.96D-03    CP:  9.86D-01  2.55D-02  9.21D-01
 E= -2747.55142080933     Delta-E=       -0.004381938094 Rises=F Damp=F
 DIIS: error= 8.26D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55142080933     IErMin= 4 ErrMin= 8.26D-04
 ErrMax= 8.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-03 BMatP= 3.92D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.840D-02 0.481D-02 0.227D+00 0.776D+00
 Coeff:     -0.840D-02 0.481D-02 0.227D+00 0.776D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.57D-03 MaxDP=2.03D-01 DE=-4.38D-03 OVMax= 6.57D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.93D-04    CP:  9.73D-01  2.59D-02  9.46D-01  8.05D-01
 E= -2747.55179978388     Delta-E=       -0.000378974551 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55179978388     IErMin= 5 ErrMin= 3.45D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-04 BMatP= 2.56D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-02-0.159D-02 0.375D-01 0.304D+00 0.663D+00
 Coeff:     -0.326D-02-0.159D-02 0.375D-01 0.304D+00 0.663D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.31D-04 MaxDP=5.50D-02 DE=-3.79D-04 OVMax= 2.82D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.61D-04    CP:  9.77D-01  2.50D-02  9.49D-01  8.44D-01  8.25D-01
 E= -2747.55192588829     Delta-E=       -0.000126104412 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.55192588829     IErMin= 6 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.45D-05 BMatP= 5.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02-0.897D-03 0.141D-01 0.826D-02 0.182D+00 0.797D+00
 Coeff:     -0.101D-02-0.897D-03 0.141D-01 0.826D-02 0.182D+00 0.797D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.46D-04 MaxDP=3.05D-02 DE=-1.26D-04 OVMax= 2.52D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  9.78D-01  2.30D-02  9.61D-01  8.36D-01  6.87D-01
                    CP:  1.45D+00
 E= -2747.55196533654     Delta-E=       -0.000039448241 Rises=F Damp=F
 DIIS: error= 8.60D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.55196533654     IErMin= 7 ErrMin= 8.60D-05
 ErrMax= 8.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-05 BMatP= 9.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.846D-04 0.325D-03-0.763D-01-0.971D-01 0.330D+00
 Coeff-Com:  0.843D+00
 Coeff:      0.101D-03-0.846D-04 0.325D-03-0.763D-01-0.971D-01 0.330D+00
 Coeff:      0.843D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.84D-05 MaxDP=1.05D-02 DE=-3.94D-05 OVMax= 2.90D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.43D-05    CP:  9.78D-01  2.25D-02  9.66D-01  8.27D-01  6.70D-01
                    CP:  1.75D+00  1.38D+00
 E= -2747.55199519813     Delta-E=       -0.000029861595 Rises=F Damp=F
 DIIS: error= 8.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.55199519813     IErMin= 8 ErrMin= 8.52D-05
 ErrMax= 8.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 2.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03 0.932D-04-0.262D-02-0.236D-01-0.604D-01-0.705D-01
 Coeff-Com:  0.252D+00 0.904D+00
 Coeff:      0.222D-03 0.932D-04-0.262D-02-0.236D-01-0.604D-01-0.705D-01
 Coeff:      0.252D+00 0.904D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.37D-05 MaxDP=4.94D-03 DE=-2.99D-05 OVMax= 2.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.49D-05    CP:  9.78D-01  2.26D-02  9.67D-01  8.25D-01  6.71D-01
                    CP:  1.89D+00  1.57D+00  1.61D+00
 E= -2747.55201734406     Delta-E=       -0.000022145933 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.55201734406     IErMin= 9 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.60D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-04 0.590D-04 0.142D-02 0.344D-01 0.374D-01-0.222D+00
 Coeff-Com: -0.443D+00 0.209D+00 0.138D+01
 Coeff:      0.542D-04 0.590D-04 0.142D-02 0.344D-01 0.374D-01-0.222D+00
 Coeff:     -0.443D+00 0.209D+00 0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.01D-05 MaxDP=1.07D-02 DE=-2.21D-05 OVMax= 4.33D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  9.78D-01  2.23D-02  9.68D-01  8.30D-01  6.35D-01
                    CP:  2.09D+00  1.91D+00  2.44D+00  2.49D+00
 E= -2747.55204893037     Delta-E=       -0.000031586309 Rises=F Damp=F
 DIIS: error= 6.00D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.55204893037     IErMin=10 ErrMin= 6.00D-05
 ErrMax= 6.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-06 BMatP= 9.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03-0.115D-03 0.432D-02 0.122D-01 0.458D-01 0.100D+00
 Coeff-Com: -0.204D+00-0.101D+01-0.126D+00 0.218D+01
 Coeff:     -0.199D-03-0.115D-03 0.432D-02 0.122D-01 0.458D-01 0.100D+00
 Coeff:     -0.204D+00-0.101D+01-0.126D+00 0.218D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=1.57D-02 DE=-3.16D-05 OVMax= 8.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.47D-05    CP:  9.79D-01  2.22D-02  9.69D-01  8.35D-01  5.75D-01
                    CP:  2.40D+00  2.36D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2747.55209038499     Delta-E=       -0.000041454618 Rises=F Damp=F
 DIIS: error= 3.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.55209038499     IErMin=11 ErrMin= 3.26D-05
 ErrMax= 3.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-06 BMatP= 6.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03-0.953D-04-0.228D-02-0.113D-01 0.558D-02 0.200D+00
 Coeff-Com:  0.212D+00-0.455D+00-0.974D+00 0.702D+00 0.132D+01
 Coeff:     -0.152D-03-0.953D-04-0.228D-02-0.113D-01 0.558D-02 0.200D+00
 Coeff:      0.212D+00-0.455D+00-0.974D+00 0.702D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.38D-05 MaxDP=9.90D-03 DE=-4.15D-05 OVMax= 6.58D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.33D-05    CP:  9.79D-01  2.25D-02  9.68D-01  8.46D-01  5.67D-01
                    CP:  2.49D+00  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2747.55210685900     Delta-E=       -0.000016474011 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.55210685900     IErMin=12 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.60D-07 BMatP= 3.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-04 0.131D-04-0.386D-02-0.570D-02-0.105D-01 0.295D-01
 Coeff-Com:  0.145D+00 0.284D+00-0.211D+00-0.724D+00 0.314D+00 0.118D+01
 Coeff:      0.189D-04 0.131D-04-0.386D-02-0.570D-02-0.105D-01 0.295D-01
 Coeff:      0.145D+00 0.284D+00-0.211D+00-0.724D+00 0.314D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.76D-05 MaxDP=7.45D-03 DE=-1.65D-05 OVMax= 3.42D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.79D-01  2.28D-02  9.66D-01  8.56D-01  5.61D-01
                    CP:  2.51D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.63D+00
 E= -2747.55211045155     Delta-E=       -0.000003592546 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.55211045155     IErMin=13 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-07 BMatP= 9.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-04 0.131D-04-0.856D-03 0.253D-03-0.193D-02-0.223D-01
 Coeff-Com: -0.230D-02 0.117D+00 0.107D+00-0.267D+00-0.126D+00 0.284D+00
 Coeff-Com:  0.912D+00
 Coeff:      0.345D-04 0.131D-04-0.856D-03 0.253D-03-0.193D-02-0.223D-01
 Coeff:     -0.230D-02 0.117D+00 0.107D+00-0.267D+00-0.126D+00 0.284D+00
 Coeff:      0.912D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.10D-03 DE=-3.59D-06 OVMax= 9.31D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.76D-06    CP:  9.79D-01  2.28D-02  9.66D-01  8.57D-01  5.60D-01
                    CP:  2.51D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.79D+00  1.43D+00
 E= -2747.55211104963     Delta-E=       -0.000000598080 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.55211104963     IErMin=14 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-07 BMatP= 2.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-05-0.549D-05 0.175D-02 0.203D-02 0.492D-02-0.125D-01
 Coeff-Com: -0.620D-01-0.124D+00 0.103D+00 0.303D+00-0.147D+00-0.523D+00
 Coeff-Com:  0.105D+00 0.135D+01
 Coeff:     -0.663D-05-0.549D-05 0.175D-02 0.203D-02 0.492D-02-0.125D-01
 Coeff:     -0.620D-01-0.124D+00 0.103D+00 0.303D+00-0.147D+00-0.523D+00
 Coeff:      0.105D+00 0.135D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.94D-03 DE=-5.98D-07 OVMax= 7.95D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  9.79D-01  2.29D-02  9.66D-01  8.57D-01  5.64D-01
                    CP:  2.50D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.91D+00  1.91D+00  2.83D+00
 E= -2747.55211158824     Delta-E=       -0.000000538613 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.55211158824     IErMin=15 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-07 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.850D-05 0.863D-03-0.376D-03-0.329D-03 0.546D-02
 Coeff-Com: -0.960D-03-0.396D-01-0.393D-01 0.114D+00 0.518D-01-0.160D+00
 Coeff-Com: -0.529D+00 0.108D+00 0.149D+01
 Coeff:     -0.145D-04-0.850D-05 0.863D-03-0.376D-03-0.329D-03 0.546D-02
 Coeff:     -0.960D-03-0.396D-01-0.393D-01 0.114D+00 0.518D-01-0.160D+00
 Coeff:     -0.529D+00 0.108D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=3.52D-03 DE=-5.39D-07 OVMax= 7.64D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.79D-01  2.28D-02  9.67D-01  8.57D-01  5.64D-01
                    CP:  2.49D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.02D+00  2.39D+00  3.00D+00  2.03D+00
 E= -2747.55211204616     Delta-E=       -0.000000457916 Rises=F Damp=F
 DIIS: error= 8.72D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.55211204616     IErMin=16 ErrMin= 8.72D-06
 ErrMax= 8.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.49D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-05-0.336D-05-0.843D-03-0.224D-02-0.539D-02 0.109D-01
 Coeff-Com:  0.571D-01 0.110D+00-0.111D+00-0.243D+00 0.165D+00 0.413D+00
 Coeff-Com: -0.464D+00-0.123D+01 0.954D+00 0.135D+01
 Coeff:     -0.459D-05-0.336D-05-0.843D-03-0.224D-02-0.539D-02 0.109D-01
 Coeff:      0.571D-01 0.110D+00-0.111D+00-0.243D+00 0.165D+00 0.413D+00
 Coeff:     -0.464D+00-0.123D+01 0.954D+00 0.135D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=5.15D-03 DE=-4.58D-07 OVMax= 9.87D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.79D-01  2.28D-02  9.67D-01  8.56D-01  5.60D-01
                    CP:  2.48D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  2.13D+00  2.99D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00
 E= -2747.55211242268     Delta-E=       -0.000000376527 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.55211242268     IErMin=17 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-08 BMatP= 7.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-05 0.667D-06-0.838D-03-0.399D-03-0.191D-02-0.779D-03
 Coeff-Com:  0.269D-01 0.856D-01-0.261D-01-0.194D+00 0.504D-01 0.287D+00
 Coeff-Com:  0.233D-01-0.649D+00-0.263D+00 0.616D+00 0.105D+01
 Coeff:      0.107D-05 0.667D-06-0.838D-03-0.399D-03-0.191D-02-0.779D-03
 Coeff:      0.269D-01 0.856D-01-0.261D-01-0.194D+00 0.504D-01 0.287D+00
 Coeff:      0.233D-01-0.649D+00-0.263D+00 0.616D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=3.24D-03 DE=-3.77D-07 OVMax= 5.89D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.48D-06    CP:  9.79D-01  2.28D-02  9.67D-01  8.55D-01  5.59D-01
                    CP:  2.47D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00
 E= -2747.55211251894     Delta-E=       -0.000000096255 Rises=F Damp=F
 DIIS: error= 8.94D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.55211251894     IErMin=18 ErrMin= 8.94D-07
 ErrMax= 8.94D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-06 0.148D-05-0.220D-04 0.297D-03 0.588D-03-0.244D-02
 Coeff-Com: -0.500D-02-0.265D-02 0.156D-01 0.304D-02-0.203D-01-0.130D-01
 Coeff-Com:  0.112D+00 0.106D+00-0.298D+00-0.162D+00 0.314D+00 0.951D+00
 Coeff:      0.879D-06 0.148D-05-0.220D-04 0.297D-03 0.588D-03-0.244D-02
 Coeff:     -0.500D-02-0.265D-02 0.156D-01 0.304D-02-0.203D-01-0.130D-01
 Coeff:      0.112D+00 0.106D+00-0.298D+00-0.162D+00 0.314D+00 0.951D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.46D-06 MaxDP=8.48D-04 DE=-9.63D-08 OVMax= 1.69D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.85D-06    CP:  9.79D-01  2.28D-02  9.67D-01  8.54D-01  5.59D-01
                    CP:  2.47D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.42D+00
 E= -2747.55211252728     Delta-E=       -0.000000008343 Rises=F Damp=F
 DIIS: error= 3.36D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.55211252728     IErMin=19 ErrMin= 3.36D-07
 ErrMax= 3.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-10 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-07-0.399D-06 0.160D-03 0.901D-04 0.416D-03-0.307D-04
 Coeff-Com: -0.557D-02-0.166D-01 0.629D-02 0.369D-01-0.111D-01-0.545D-01
 Coeff-Com:  0.110D-01 0.138D+00 0.458D-02-0.138D+00-0.155D+00 0.131D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.961D-07-0.399D-06 0.160D-03 0.901D-04 0.416D-03-0.307D-04
 Coeff:     -0.557D-02-0.166D-01 0.629D-02 0.369D-01-0.111D-01-0.545D-01
 Coeff:      0.110D-01 0.138D+00 0.458D-02-0.138D+00-0.155D+00 0.131D+00
 Coeff:      0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=2.17D-04 DE=-8.34D-09 OVMax= 3.80D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  9.79D-01  2.28D-02  9.67D-01  8.54D-01  5.58D-01
                    CP:  2.47D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  2.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.84D+00  1.52D+00  1.24D+00
 E= -2747.55211252797     Delta-E=       -0.000000000689 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252797     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-06-0.110D-06 0.216D-04-0.383D-04-0.664D-04 0.456D-03
 Coeff-Com:  0.294D-03-0.154D-02-0.191D-02 0.379D-02 0.182D-02-0.393D-02
 Coeff-Com: -0.169D-01-0.432D-02 0.464D-01 0.179D-01-0.650D-01-0.140D+00
 Coeff-Com:  0.852D-01 0.108D+01
 Coeff:     -0.220D-06-0.110D-06 0.216D-04-0.383D-04-0.664D-04 0.456D-03
 Coeff:      0.294D-03-0.154D-02-0.191D-02 0.379D-02 0.182D-02-0.393D-02
 Coeff:     -0.169D-01-0.432D-02 0.464D-01 0.179D-01-0.650D-01-0.140D+00
 Coeff:      0.852D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=5.07D-05 DE=-6.89D-10 OVMax= 8.41D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.55211252792     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55211252797     IErMin=20 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-07-0.358D-04-0.113D-04-0.721D-04 0.157D-03 0.131D-02
 Coeff-Com:  0.331D-02-0.180D-02-0.735D-02 0.291D-02 0.111D-01-0.726D-02
 Coeff-Com: -0.332D-01 0.132D-01 0.380D-01 0.151D-01-0.703D-01-0.219D+00
 Coeff-Com:  0.304D+00 0.950D+00
 Coeff:     -0.802D-07-0.358D-04-0.113D-04-0.721D-04 0.157D-03 0.131D-02
 Coeff:      0.331D-02-0.180D-02-0.735D-02 0.291D-02 0.111D-01-0.726D-02
 Coeff:     -0.332D-01 0.132D-01 0.380D-01 0.151D-01-0.703D-01-0.219D+00
 Coeff:      0.304D+00 0.950D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=4.48D-05 DE= 5.46D-11 OVMax= 5.74D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  1.00D+00
 E= -2747.55211252807     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252807     IErMin=20 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-11 BMatP= 6.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.731D-05 0.238D-04-0.810D-04 0.121D-03 0.826D-03
 Coeff-Com:  0.287D-03-0.232D-02 0.118D-04 0.315D-02 0.569D-02-0.376D-02
 Coeff-Com: -0.154D-01-0.163D-02 0.257D-01 0.443D-01-0.632D-01-0.383D+00
 Coeff-Com:  0.193D+00 0.120D+01
 Coeff:     -0.158D-04 0.731D-05 0.238D-04-0.810D-04 0.121D-03 0.826D-03
 Coeff:      0.287D-03-0.232D-02 0.118D-04 0.315D-02 0.569D-02-0.376D-02
 Coeff:     -0.154D-01-0.163D-02 0.257D-01 0.443D-01-0.632D-01-0.383D+00
 Coeff:      0.193D+00 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=3.52D-05 DE=-1.51D-10 OVMax= 6.92D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.68D+00
 E= -2747.55211252813     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252813     IErMin=20 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.178D-04-0.900D-04-0.671D-04 0.121D-03 0.239D-03
 Coeff-Com: -0.189D-03-0.198D-03-0.173D-03 0.245D-02 0.448D-02-0.560D-02
 Coeff-Com: -0.764D-02 0.611D-03 0.224D-01 0.538D-01-0.107D+00-0.302D+00
 Coeff-Com: -0.693D-01 0.141D+01
 Coeff:     -0.105D-04-0.178D-04-0.900D-04-0.671D-04 0.121D-03 0.239D-03
 Coeff:     -0.189D-03-0.198D-03-0.173D-03 0.245D-02 0.448D-02-0.560D-02
 Coeff:     -0.764D-02 0.611D-03 0.224D-01 0.538D-01-0.107D+00-0.302D+00
 Coeff:     -0.693D-01 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=4.43D-05 DE=-6.64D-11 OVMax= 7.31D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.49D-08    CP:  1.00D+00  2.44D+00  2.36D+00
 E= -2747.55211252813     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55211252813     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-12 BMatP= 1.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-04 0.124D-04 0.168D-03 0.430D-03-0.359D-03-0.642D-03
 Coeff-Com:  0.534D-03 0.740D-03-0.357D-02-0.356D-02 0.842D-02 0.630D-02
 Coeff-Com: -0.935D-02-0.283D-01 0.874D-02 0.216D+00-0.240D-01-0.697D+00
 Coeff-Com: -0.196D+00 0.172D+01
 Coeff:     -0.195D-04 0.124D-04 0.168D-03 0.430D-03-0.359D-03-0.642D-03
 Coeff:      0.534D-03 0.740D-03-0.357D-02-0.356D-02 0.842D-02 0.630D-02
 Coeff:     -0.935D-02-0.283D-01 0.874D-02 0.216D+00-0.240D-01-0.697D+00
 Coeff:     -0.196D+00 0.172D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=5.66D-05 DE= 2.73D-12 OVMax= 8.87D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.55211252818     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 7.76D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252818     IErMin=20 ErrMin= 7.76D-08
 ErrMax= 7.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.63D-12 BMatP= 9.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.182D-03-0.504D-04-0.500D-03 0.894D-04 0.533D-03
 Coeff-Com:  0.154D-03-0.366D-02-0.470D-02 0.865D-02 0.836D-02-0.575D-02
 Coeff-Com: -0.300D-01-0.360D-01 0.176D+00 0.250D+00-0.246D+00-0.132D+01
 Coeff-Com:  0.777D+00 0.142D+01
 Coeff:      0.122D-03 0.182D-03-0.504D-04-0.500D-03 0.894D-04 0.533D-03
 Coeff:      0.154D-03-0.366D-02-0.470D-02 0.865D-02 0.836D-02-0.575D-02
 Coeff:     -0.300D-01-0.360D-01 0.176D+00 0.250D+00-0.246D+00-0.132D+01
 Coeff:      0.777D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.40D-07 MaxDP=5.79D-05 DE=-4.82D-11 OVMax= 1.03D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.98D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.55211252824     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252824     IErMin=20 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-12 BMatP= 5.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-04-0.165D-03 0.144D-03 0.222D-03-0.214D-03-0.252D-03
 Coeff-Com:  0.120D-02 0.113D-02-0.244D-02-0.208D-02 0.223D-02 0.945D-02
 Coeff-Com: -0.122D-02-0.754D-01 0.145D-01 0.259D+00 0.447D-01-0.692D+00
 Coeff-Com:  0.398D-01 0.140D+01
 Coeff:     -0.438D-04-0.165D-03 0.144D-03 0.222D-03-0.214D-03-0.252D-03
 Coeff:      0.120D-02 0.113D-02-0.244D-02-0.208D-02 0.223D-02 0.945D-02
 Coeff:     -0.122D-02-0.754D-01 0.145D-01 0.259D+00 0.447D-01-0.692D+00
 Coeff:      0.398D-01 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=3.41D-05 DE=-6.46D-11 OVMax= 5.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2747.55211252823     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55211252824     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.74D-13 BMatP= 1.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-04 0.372D-04-0.640D-04-0.608D-04 0.216D-03 0.146D-02
 Coeff-Com:  0.108D-02-0.379D-02-0.260D-02 0.363D-02 0.129D-01 0.472D-02
 Coeff-Com: -0.884D-01-0.552D-01 0.206D+00 0.409D+00-0.557D+00-0.450D+00
 Coeff-Com:  0.590D+00 0.928D+00
 Coeff:     -0.431D-04 0.372D-04-0.640D-04-0.608D-04 0.216D-03 0.146D-02
 Coeff:      0.108D-02-0.379D-02-0.260D-02 0.363D-02 0.129D-01 0.472D-02
 Coeff:     -0.884D-01-0.552D-01 0.206D+00 0.409D+00-0.557D+00-0.450D+00
 Coeff:      0.590D+00 0.928D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.39D-05 DE= 1.27D-11 OVMax= 2.50D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.98D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.41D+00
 E= -2747.55211252829     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 5.01D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55211252829     IErMin=20 ErrMin= 5.01D-09
 ErrMax= 5.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-14 BMatP= 5.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.165D-04 0.476D-04-0.336D-04-0.336D-03-0.102D-03
 Coeff-Com:  0.587D-03 0.455D-03-0.530D-03-0.217D-02-0.914D-03 0.150D-01
 Coeff-Com:  0.570D-02-0.460D-01-0.376D-01 0.145D+00 0.342D-02-0.284D+00
 Coeff-Com:  0.522D-02 0.120D+01
 Coeff:     -0.168D-04 0.165D-04 0.476D-04-0.336D-04-0.336D-03-0.102D-03
 Coeff:      0.587D-03 0.455D-03-0.530D-03-0.217D-02-0.914D-03 0.150D-01
 Coeff:      0.570D-02-0.460D-01-0.376D-01 0.145D+00 0.342D-02-0.284D+00
 Coeff:      0.522D-02 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=2.82D-06 DE=-6.09D-11 OVMax= 6.74D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.58D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.50D+00  1.57D+00
 E= -2747.55211252825     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 4.05D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55211252829     IErMin=20 ErrMin= 4.05D-09
 ErrMax= 4.05D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-14 BMatP= 7.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04 0.281D-05-0.972D-04-0.263D-03-0.313D-04 0.633D-03
 Coeff-Com:  0.310D-03-0.655D-03-0.181D-02 0.234D-03 0.131D-01 0.336D-02
 Coeff-Com: -0.396D-01-0.427D-01 0.111D+00 0.397D-01-0.169D+00-0.980D-01
 Coeff-Com:  0.414D+00 0.770D+00
 Coeff:      0.300D-04 0.281D-05-0.972D-04-0.263D-03-0.313D-04 0.633D-03
 Coeff:      0.310D-03-0.655D-03-0.181D-02 0.234D-03 0.131D-01 0.336D-02
 Coeff:     -0.396D-01-0.427D-01 0.111D+00 0.397D-01-0.169D+00-0.980D-01
 Coeff:      0.414D+00 0.770D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.13D-09 MaxDP=1.13D-06 DE= 4.64D-11 OVMax= 1.20D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.02D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.52D+00  1.58D+00  9.48D-01
 E= -2747.55211252828     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 3.39D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.55211252829     IErMin=20 ErrMin= 3.39D-09
 ErrMax= 3.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-14 BMatP= 3.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-05-0.651D-05-0.659D-04-0.788D-04 0.235D-03 0.101D-03
 Coeff-Com: -0.265D-03-0.547D-03 0.442D-03 0.378D-02 0.456D-05-0.105D-01
 Coeff-Com: -0.865D-02 0.181D-01 0.152D-01-0.113D-01-0.392D-01-0.810D-01
 Coeff-Com:  0.199D+00 0.914D+00
 Coeff:      0.684D-05-0.651D-05-0.659D-04-0.788D-04 0.235D-03 0.101D-03
 Coeff:     -0.265D-03-0.547D-03 0.442D-03 0.378D-02 0.456D-05-0.105D-01
 Coeff:     -0.865D-02 0.181D-01 0.152D-01-0.113D-01-0.392D-01-0.810D-01
 Coeff:      0.199D+00 0.914D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.97D-09 MaxDP=3.69D-07 DE=-3.91D-11 OVMax= 1.01D-07

 Error on total polarization charges =  0.01289
 SCF Done:  E(UBHandHLYP) =  -2747.55211253     A.U. after   30 cycles
            NFock= 30  Conv=0.30D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739788991950D+03 PE=-9.753151028960D+03 EE= 2.643337304134D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Mon Aug  2 10:40:41 2021, MaxMem=  4294967296 cpu:      4421.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14942633D+03


 **** Warning!!: The largest beta MO coefficient is  0.14920586D+03

 Leave Link  801 at Mon Aug  2 10:40:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 10:40:44 2021, MaxMem=  4294967296 cpu:        39.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 10:40:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 10:45:18 2021, MaxMem=  4294967296 cpu:      4336.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 1.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+01 4.80D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-01 1.43D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.83D-03 7.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-05 1.09D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.29D-07 6.23D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-09 5.03D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.82D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-13 3.31D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.07D-15 5.09D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D-15 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      153.69 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 11:04:18 2021, MaxMem=  4294967296 cpu:     18124.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Mon Aug  2 11:04:28 2021, MaxMem=  4294967296 cpu:       142.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 11:04:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 11:08:12 2021, MaxMem=  4294967296 cpu:      3589.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03916338D+00-2.44901788D+00-4.98517009D-01
 Polarizability= 1.70099714D+02 4.71001984D+00 1.42373981D+02
                -4.39817011D+00 2.42631911D+00 1.48604651D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001268546   -0.000843365   -0.000579397
      2        6          -0.004512540    0.003901889    0.007422503
      3        1          -0.000293139   -0.000034280    0.000385526
      4        1           0.000102920    0.000027031   -0.000043341
      5        1          -0.000323905    0.000032186    0.000013693
      6        6          -0.002316198   -0.003350164    0.002914345
      7        7          -0.014622982    0.008455367   -0.015972424
      8        1           0.000117833    0.000109253    0.000432868
      9        1          -0.001984345    0.001069430    0.005826590
     10        1           0.007824522   -0.004573980   -0.003989614
     11        8          -0.000778407   -0.000354013    0.000511381
     12        1           0.000070090    0.000194431   -0.000055295
     13        8          -0.004858987   -0.003264113    0.003551747
     14        1           0.000489086   -0.000174929    0.000301247
     15        8           0.008414391   -0.003996113    0.006966687
     16        1          -0.000084851   -0.000232378    0.000107323
     17        6          -0.000753896   -0.001045838   -0.001417428
     18        6          -0.002633528    0.002322544    0.000831092
     19        6           0.000761920    0.000138234    0.000081855
     20        8           0.002216102   -0.000401114    0.000491967
     21        1          -0.000077253    0.000063660    0.000090605
     22        1          -0.000168750   -0.000113882   -0.000175633
     23        1          -0.000378445   -0.000231995    0.001560626
     24        7           0.010909479   -0.005362678    0.000455003
     25        1          -0.003045428    0.001082111    0.001457643
     26        1           0.000058942   -0.000221315   -0.000011933
     27       29           0.060881091   -0.062626021    0.083940829
     28       17          -0.053745176    0.069430044   -0.095098466
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.095098466 RMS     0.019698169
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 11:08:13 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.128576749 RMS     0.011870286
 Search for a local minimum.
 Step number   2 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11870D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.96D-02 DEPred=-3.99D-02 R= 9.93D-01
 TightC=F SS=  1.41D+00  RLast= 5.72D-01 DXNew= 5.0454D-01 1.7169D+00
 Trust test= 9.93D-01 RLast= 5.72D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.596 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.97953.
 Iteration  1 RMS(Cart)=  0.17832295 RMS(Int)=  0.02691351
 Iteration  2 RMS(Cart)=  0.07910351 RMS(Int)=  0.00374574
 Iteration  3 RMS(Cart)=  0.00337190 RMS(Int)=  0.00342822
 Iteration  4 RMS(Cart)=  0.00004814 RMS(Int)=  0.00342821
 Iteration  5 RMS(Cart)=  0.00000022 RMS(Int)=  0.00342821
 ITry= 1 IFail=0 DXMaxC= 8.86D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87834   0.00083   0.00080   0.00000   0.00080   2.87914
    R2        2.04658   0.00020  -0.00043   0.00000  -0.00043   2.04615
    R3        2.04971   0.00001   0.00021   0.00000   0.00021   2.04992
    R4        2.05388  -0.00011   0.00178   0.00000   0.00178   2.05566
    R5        2.85813   0.00331  -0.00607   0.00000  -0.00607   2.85206
    R6        2.78766   0.01134   0.00792   0.00000   0.00792   2.79558
    R7        2.05585  -0.00028  -0.00047   0.00000  -0.00047   2.05538
    R8        2.47564   0.00067   0.00230   0.00000   0.00230   2.47794
    R9        2.29129  -0.00363  -0.00219   0.00000  -0.00219   2.28909
   R10        1.90941   0.00037   0.00102   0.00000   0.00102   1.91042
   R11        1.90997  -0.00111  -0.00406   0.00000  -0.00406   1.90591
   R12        3.86670   0.01186  -0.14062   0.00000  -0.14062   3.72608
   R13        1.81945  -0.00013  -0.00020   0.00000  -0.00020   1.81924
   R14        2.05147   0.00022   0.00037   0.00000   0.00037   2.05184
   R15        2.31049  -0.00133   0.00247   0.00000   0.00334   2.31383
   R16        3.81407   0.01125  -0.02583   0.00000  -0.02661   3.78745
   R17        2.04789   0.00007   0.00043   0.00000   0.00043   2.04833
   R18        2.84329   0.00030  -0.00155   0.00000   0.00002   2.84332
   R19        2.88701   0.00017   0.00248   0.00000   0.00248   2.88948
   R20        2.77777  -0.00017  -0.00802   0.00000  -0.00756   2.77021
   R21        2.45405   0.00202  -0.00077   0.00000  -0.00077   2.45328
   R22        2.05031  -0.00010   0.00042   0.00000   0.00042   2.05073
   R23        2.05198  -0.00006   0.00071   0.00000   0.00071   2.05269
   R24        1.82125  -0.00022  -0.00014   0.00000  -0.00014   1.82111
   R25        1.91025  -0.00146  -0.00205   0.00000  -0.00205   1.90820
   R26        1.90689   0.00031  -0.00068   0.00000  -0.00068   1.90621
   R27        3.94858   0.00575   0.04024   0.00000   0.03903   3.98761
   R28        3.63206   0.12858   0.30934   0.00000   0.30934   3.94140
    A1        1.93237   0.00060   0.00305   0.00000   0.00305   1.93542
    A2        1.90739  -0.00029  -0.00031   0.00000  -0.00031   1.90708
    A3        1.93419   0.00028  -0.00336   0.00000  -0.00336   1.93083
    A4        1.89511  -0.00014   0.00072   0.00000   0.00072   1.89583
    A5        1.89642  -0.00044  -0.00028   0.00000  -0.00027   1.89615
    A6        1.89761  -0.00004   0.00022   0.00000   0.00021   1.89782
    A7        1.97400  -0.01202  -0.00362   0.00000  -0.00354   1.97046
    A8        1.96140  -0.00271  -0.01331   0.00000  -0.01333   1.94806
    A9        1.90648   0.00232   0.01180   0.00000   0.01170   1.91818
   A10        1.90960   0.01385   0.02394   0.00000   0.02400   1.93361
   A11        1.82631   0.00220  -0.01095   0.00000  -0.01087   1.81544
   A12        1.87889  -0.00305  -0.00808   0.00000  -0.00798   1.87091
   A13        1.97766  -0.00361  -0.00661   0.00000  -0.00661   1.97105
   A14        2.15773   0.00665   0.00597   0.00000   0.00597   2.16369
   A15        2.14713  -0.00297   0.00077   0.00000   0.00077   2.14790
   A16        1.89387  -0.00849  -0.03328   0.00000  -0.04554   1.84833
   A17        1.91548  -0.01713   0.00027   0.00000   0.01912   1.93461
   A18        1.78608   0.04427   0.20844   0.00000   0.21139   1.99747
   A19        1.85969   0.00759   0.02851   0.00000   0.02223   1.88192
   A20        1.77566  -0.00843   0.04161   0.00000   0.03382   1.80948
   A21        2.21335  -0.01789  -0.23093   0.00000  -0.23439   1.97897
   A22        1.92340  -0.00017  -0.00066   0.00000  -0.00066   1.92274
   A23        2.02664   0.00180   0.02089   0.00000   0.01877   2.04540
   A24        1.88706   0.00058   0.00684   0.00000   0.00713   1.89419
   A25        1.90990  -0.00047   0.00327   0.00000   0.00347   1.91338
   A26        1.94197  -0.00002   0.01093   0.00000   0.01074   1.95271
   A27        1.91570  -0.00071  -0.00862   0.00000  -0.00963   1.90607
   A28        1.86367  -0.00038  -0.00882   0.00000  -0.00802   1.85565
   A29        1.94416   0.00099  -0.00374   0.00000  -0.00410   1.94006
   A30        2.13090  -0.00004  -0.00694   0.00000  -0.00636   2.12454
   A31        2.14303   0.00059  -0.00242   0.00000  -0.00272   2.14031
   A32        2.00900  -0.00057   0.00923   0.00000   0.00890   2.01790
   A33        1.92625   0.00032   0.00423   0.00000   0.00423   1.93048
   A34        1.89106  -0.00010   0.00042   0.00000   0.00041   1.89147
   A35        1.90365  -0.00025   0.00352   0.00000   0.00353   1.90718
   A36        1.90651  -0.00008  -0.00028   0.00000  -0.00029   1.90622
   A37        1.93452   0.00024  -0.00496   0.00000  -0.00497   1.92955
   A38        1.90115  -0.00014  -0.00290   0.00000  -0.00292   1.89823
   A39        1.93945  -0.00026  -0.00003   0.00000  -0.00003   1.93942
   A40        1.92700  -0.00085   0.01304   0.00000   0.01362   1.94062
   A41        1.91637   0.00057   0.00200   0.00000   0.00214   1.91851
   A42        1.94289   0.00326   0.00143   0.00000  -0.00045   1.94244
   A43        1.84443   0.00102   0.00513   0.00000   0.00483   1.84926
   A44        1.84613  -0.00133   0.00458   0.00000   0.00452   1.85065
   A45        1.98307  -0.00288  -0.02464   0.00000  -0.02359   1.95948
   A46        1.60236   0.00387   0.05386   0.00000   0.06690   1.66927
   A47        2.75907   0.00191   0.16758   0.00000   0.16860   2.92768
   A48        1.91171  -0.01717  -0.22799   0.00000  -0.22251   1.68919
   A49        1.38567  -0.00399  -0.01429   0.00000  -0.01184   1.37383
   A50        2.37896   0.00616   0.19419   0.00000   0.19526   2.57421
   A51        1.57507   0.01552   0.05650   0.00000   0.05958   1.63465
    D1       -1.01697   0.00326   0.02110   0.00000   0.02111  -0.99586
    D2        3.09327  -0.00367   0.00238   0.00000   0.00235   3.09562
    D3        1.00925   0.00031   0.01299   0.00000   0.01302   1.02227
    D4       -3.10362   0.00324   0.01853   0.00000   0.01854  -3.08508
    D5        1.00662  -0.00369  -0.00019   0.00000  -0.00022   1.00640
    D6       -1.07740   0.00029   0.01042   0.00000   0.01045  -1.06695
    D7        1.08871   0.00330   0.02055   0.00000   0.02055   1.10926
    D8       -1.08424  -0.00364   0.00183   0.00000   0.00179  -1.08245
    D9        3.11493   0.00034   0.01244   0.00000   0.01246   3.12739
   D10        0.78313  -0.00012   0.04991   0.00000   0.04989   0.83302
   D11       -2.39663   0.00198   0.05358   0.00000   0.05356  -2.34307
   D12        2.98401  -0.00181   0.04845   0.00000   0.04850   3.03250
   D13       -0.19575   0.00029   0.05211   0.00000   0.05217  -0.14359
   D14       -1.29012   0.00209   0.04447   0.00000   0.04444  -1.24568
   D15        1.81330   0.00419   0.04814   0.00000   0.04811   1.86141
   D16       -1.50062   0.00548  -0.04285   0.00000  -0.04354  -1.54416
   D17        0.52512   0.00038  -0.02734   0.00000  -0.03276   0.49236
   D18        2.91460  -0.00086  -0.16330   0.00000  -0.15739   2.75721
   D19        2.57450   0.01256  -0.04680   0.00000  -0.04740   2.52710
   D20       -1.68294   0.00746  -0.03128   0.00000  -0.03662  -1.71956
   D21        0.70653   0.00622  -0.16724   0.00000  -0.16125   0.54528
   D22        0.59942   0.00468  -0.04174   0.00000  -0.04231   0.55712
   D23        2.62516  -0.00042  -0.02623   0.00000  -0.03152   2.59364
   D24       -1.26854  -0.00166  -0.16219   0.00000  -0.15616  -1.42470
   D25        3.09263   0.00106   0.00370   0.00000   0.00369   3.09632
   D26       -0.01106  -0.00127  -0.00008   0.00000  -0.00007  -0.01113
   D27       -2.75135   0.00063   0.32784   0.00000   0.33859  -2.41275
   D28       -1.60838  -0.00251   0.26175   0.00000   0.27534  -1.33304
   D29        1.06837  -0.00048   0.17559   0.00000   0.18583   1.25420
   D30        1.57410  -0.00146   0.29446   0.00000   0.29170   1.86580
   D31        2.71707  -0.00460   0.22837   0.00000   0.22844   2.94551
   D32       -0.88937  -0.00257   0.14220   0.00000   0.13894  -0.75043
   D33       -0.54237   0.00861   0.38263   0.00000   0.37230  -0.17007
   D34        0.60060   0.00547   0.31654   0.00000   0.30905   0.90964
   D35       -3.00584   0.00749   0.23038   0.00000   0.21954  -2.78630
   D36       -0.00186  -0.00279  -0.01997   0.00000  -0.02151  -0.02337
   D37       -3.11776  -0.00176  -0.01326   0.00000  -0.01417  -3.13193
   D38        2.61194   0.00479   0.16968   0.00000   0.16688   2.77882
   D39       -0.17685   0.00279   0.00468   0.00000   0.00615  -0.17070
   D40       -1.55679  -0.01366   0.00997   0.00000   0.00856  -1.54823
   D41        2.35413   0.00093   0.04153   0.00000   0.04215   2.39628
   D42       -0.81131  -0.00001   0.03517   0.00000   0.03515  -0.77616
   D43       -1.84677   0.00030   0.04460   0.00000   0.04500  -1.80177
   D44        1.27097  -0.00064   0.03825   0.00000   0.03800   1.30897
   D45        0.26287   0.00085   0.02980   0.00000   0.03008   0.29296
   D46       -2.90257  -0.00008   0.02345   0.00000   0.02308  -2.87949
   D47        1.05204  -0.00013   0.01199   0.00000   0.01204   1.06409
   D48       -1.02533  -0.00015   0.00909   0.00000   0.00914  -1.01619
   D49       -3.12022  -0.00007   0.01596   0.00000   0.01600  -3.10422
   D50       -1.01617  -0.00013   0.00682   0.00000   0.00703  -1.00914
   D51       -3.09355  -0.00015   0.00392   0.00000   0.00414  -3.08941
   D52        1.09475  -0.00007   0.01079   0.00000   0.01099   1.10574
   D53       -3.07649   0.00019   0.02563   0.00000   0.02537  -3.05112
   D54        1.12932   0.00017   0.02273   0.00000   0.02247   1.15179
   D55       -0.96557   0.00025   0.02960   0.00000   0.02933  -0.93624
   D56       -0.38485  -0.00002  -0.01606   0.00000  -0.01624  -0.40108
   D57        1.64200   0.00106  -0.00112   0.00000  -0.00095   1.64104
   D58       -2.42981   0.00015  -0.03073   0.00000  -0.03028  -2.46009
   D59        1.67065   0.00044  -0.00712   0.00000  -0.00661   1.66404
   D60       -2.58569   0.00152   0.00782   0.00000   0.00868  -2.57701
   D61       -0.37432   0.00060  -0.02180   0.00000  -0.02065  -0.39497
   D62       -2.52113  -0.00011  -0.02536   0.00000  -0.02547  -2.54660
   D63       -0.49429   0.00098  -0.01042   0.00000  -0.01018  -0.50447
   D64        1.71708   0.00006  -0.04004   0.00000  -0.03951   1.67757
   D65        0.01259  -0.00045  -0.00039   0.00000  -0.00072   0.01187
   D66       -3.10496   0.00050   0.00606   0.00000   0.00640  -3.09857
   D67       -0.86952   0.00006   0.08164   0.00000   0.08428  -0.78525
   D68        0.31210  -0.00191   0.01194   0.00000   0.01075   0.32286
   D69        2.70826   0.00105   0.20065   0.00000   0.19936   2.90762
   D70       -2.96305   0.00010   0.06236   0.00000   0.06523  -2.89782
   D71       -1.78142  -0.00186  -0.00733   0.00000  -0.00829  -1.78971
   D72        0.61473   0.00109   0.18137   0.00000   0.18032   0.79505
   D73        1.30480   0.00119   0.06618   0.00000   0.06888   1.37367
   D74        2.48643  -0.00077  -0.00352   0.00000  -0.00465   2.48178
   D75       -1.40060   0.00218   0.18519   0.00000   0.18396  -1.21664
         Item               Value     Threshold  Converged?
 Maximum Force            0.128577     0.000450     NO 
 RMS     Force            0.011870     0.000300     NO 
 Maximum Displacement     0.885952     0.001800     NO 
 RMS     Displacement     0.244768     0.001200     NO 
 Predicted change in Energy=-3.522660D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 11:08:16 2021, MaxMem=  4294967296 cpu:        46.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.999669    1.180305    2.381984
      2          6           0       -2.320950    1.006966    1.028995
      3          1           0       -4.028835    0.846058    2.343328
      4          1           0       -2.986298    2.229454    2.657363
      5          1           0       -2.477809    0.611232    3.148239
      6          6           0       -2.362667   -0.416489    0.529139
      7          7           0       -0.932315    1.516756    1.046604
      8          1           0       -2.860116    1.568755    0.269587
      9          1           0       -0.993607    2.495910    0.802623
     10          1           0       -0.538490    1.453451    1.972939
     11          8           0       -3.555013   -0.954733    0.618728
     12          1           0       -3.545467   -1.845239    0.253072
     13          8           0       -1.409369   -0.996614    0.057960
     14          1           0        3.480679   -1.092531   -1.317086
     15          8           0        1.833705    0.524776    0.830005
     16          1           0        2.853691   -2.962345    0.217795
     17          6           0        2.528008   -1.079503   -0.796334
     18          6           0        2.684575   -0.277381    0.466982
     19          6           0        2.119188   -2.508530   -0.437533
     20          8           0        3.757556   -0.519784    1.156424
     21          1           0        2.057740   -3.100938   -1.344689
     22          1           0        3.773410   -0.000608    1.968152
     23          1           0        1.886644    0.222484   -2.256530
     24          7           0        1.485288   -0.412197   -1.581444
     25          1           0        0.967755   -1.093888   -2.115283
     26          1           0        1.149155   -2.516386    0.051222
     27         29           0        0.232660    0.759740   -0.352535
     28         17           0       -0.632239    1.763791   -1.963118
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523576   0.000000
     3  H    1.082774   2.161072   0.000000
     4  H    1.084770   2.142136   1.760478   0.000000
     5  H    1.087810   2.161575   1.763153   1.765832   0.000000
     6  C    2.527559   1.509245   2.767927   3.452429   2.815875
     7  N    2.484027   1.479360   3.423414   2.705796   2.761412
     8  H    2.152345   1.087661   2.487690   2.480710   3.057720
     9  H    2.872191   2.007496   3.782644   2.735302   3.355113
    10  H    2.509846   2.065804   3.562109   2.657514   2.419012
    11  O    2.824157   2.353612   2.538030   3.823416   3.164023
    12  H    3.739528   3.199464   3.441786   4.764074   3.944126
    13  O    3.559370   2.405872   3.934457   4.432957   3.643701
    14  H    7.800244   6.600825   8.576104   8.285748   7.638423
    15  O    5.118580   4.187275   6.063229   5.429328   4.896002
    16  H    7.490466   6.571940   8.148067   8.186070   7.055696
    17  C    6.764883   5.585479   7.520469   7.299643   6.593667
    18  C    6.172739   5.198143   7.060642   6.575773   5.884639
    19  C    6.910851   5.850149   7.535558   7.621867   6.612341
    20  O    7.074771   6.268608   7.993882   7.435771   6.642763
    21  H    7.602270   6.456173   8.137975   8.358936   7.384971
    22  H    6.887700   6.248076   7.857011   7.151353   6.390985
    23  H    6.805092   5.395733   7.519337   7.205542   6.957808
    24  N    6.193517   4.828650   6.884228   6.703796   6.254874
    25  H    6.413876   5.011552   6.971980   7.032587   6.517976
    26  H    6.025837   5.041000   6.585693   6.812998   5.703365
    27  Cu   4.254693   2.913875   5.043358   4.645560   4.429911
    28  Cl   4.982478   3.518134   5.560987   5.206465   5.555222
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.459901   0.000000
     8  H    2.063011   2.079153   0.000000
     9  H    3.229734   1.010953   2.151186   0.000000
    10  H    2.984771   1.008564   2.881779   1.632021   0.000000
    11  O    1.311267   3.629033   2.640601   4.301343   4.090556
    12  H    1.875248   4.331428   3.482145   5.065527   4.783431
    13  O    1.211335   2.742631   2.954753   3.595149   3.229302
    14  H    6.165247   5.645345   7.057312   6.114680   5.784463
    15  O    4.311153   2.946491   4.841066   3.446710   2.792140
    16  H    5.812806   5.923100   7.292540   6.703452   5.838380
    17  C    5.110300   4.702214   6.097650   5.267068   4.846457
    18  C    5.049541   4.078821   5.847288   4.618746   3.956240
    19  C    5.039654   5.264718   6.474390   6.022615   5.345177
    20  O    6.153152   5.114141   6.995860   5.638540   4.797537
    21  H    5.500681   5.998484   6.971170   6.726542   6.203993
    22  H    6.316261   5.029462   7.025076   5.505952   4.550472
    23  H    5.121023   4.531265   5.543053   4.777313   5.028416
    24  N    4.388774   4.058608   5.121818   4.503974   4.495549
    25  H    4.306222   4.519210   5.237353   5.024715   5.046907
    26  H    4.119571   4.646454   5.728028   5.502648   4.722367
    27  Cu   2.982714   1.971758   3.256808   2.419174   2.546318
    28  Cl   3.736220   3.034716   3.160133   2.883731   3.949386
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962703   0.000000
    13  O    2.218108   2.306762   0.000000
    14  H    7.298447   7.238694   5.080602   0.000000
    15  O    5.592126   5.906379   3.664452   3.152492   0.000000
    16  H    6.727759   6.496029   4.697162   2.499035   3.684452
    17  C    6.246688   6.210854   4.029842   1.085787   2.387623
    18  C    6.278081   6.427859   4.176718   2.116873   1.224427
    19  C    5.977167   5.745016   3.870674   2.152283   3.299863
    20  O    7.345200   7.477100   5.303876   2.554006   2.213336
    21  H    6.321724   5.960331   4.291439   2.461547   4.233826
    22  H    7.512462   7.740163   5.612670   3.474302   2.309515
    23  H    6.266145   6.330988   4.207940   2.269971   3.101754
    24  N    5.526277   5.543244   3.377606   2.124695   2.610441
    25  H    5.286739   5.151971   3.222292   2.636647   3.470542
    26  H    4.988990   4.746647   2.975869   3.055427   3.213064
    27  Cu   4.269571   4.628922   2.439168   3.861463   2.004235
    28  Cl   4.753830   5.140378   3.508350   5.048963   3.926522
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.163243   0.000000
    18  C    2.701801   1.504620   0.000000
    19  C    1.083927   1.529048   2.473022   0.000000
    20  O    2.768411   2.374518   1.298220   3.029861   0.000000
    21  H    1.759006   2.146635   3.412850   1.085198   3.975839
    22  H    3.561112   3.218295   1.875014   3.848824   0.963690
    23  H    4.147361   2.058808   2.881679   3.289568   3.962262
    24  N    3.407792   1.465933   2.377502   2.470824   3.559593
    25  H    3.534281   2.043091   3.206595   2.478276   4.337816
    26  H    1.769766   2.164306   2.746546   1.086235   3.465782
    27  Cu   4.587919   2.974626   2.785519   3.774626   4.042157
    28  Cl   6.264539   4.408273   4.590537   5.305703   5.849492
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.850823   0.000000
    23  H    3.450487   4.632234   0.000000
    24  N    2.759181   4.243176   1.009776   0.000000
    25  H    2.410421   5.073599   1.611566   1.008725   0.000000
    26  H    1.765161   4.109803   3.656640   2.684436   2.598105
    27  Cu   4.384076   4.301236   2.578663   2.110150   2.661500
    28  Cl   5.593213   6.162608   2.967573   3.060150   3.278638
                   26         27         28
    26  H    0.000000
    27  Cu   3.425783   0.000000
    28  Cl   5.054784   2.085700   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.72D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.532067   -1.286290   -1.256243
      2          6           0        2.602586   -0.331493   -0.517520
      3          1           0        4.425607   -1.481075   -0.676551
      4          1           0        3.822861   -0.842393   -2.202351
      5          1           0        3.032193   -2.232191   -1.453037
      6          6           0        2.208130   -0.835819    0.849184
      7          7           0        1.405090   -0.004890   -1.322405
      8          1           0        3.118411    0.604251   -0.314259
      9          1           0        1.657937    0.798393   -1.881717
     10          1           0        1.178508   -0.760065   -1.951351
     11          8           0        3.230537   -1.260839    1.551655
     12          1           0        2.940377   -1.534588    2.427820
     13          8           0        1.074513   -0.818753    1.275743
     14          1           0       -3.856520    0.264038    0.705662
     15          8           0       -1.512157   -0.417608   -1.288711
     16          1           0       -3.440068   -2.113275    1.353836
     17          6           0       -2.852365   -0.147353    0.668724
     18          6           0       -2.582792   -0.625549   -0.732183
     19          6           0       -2.745686   -1.329191    1.633021
     20          8           0       -3.542613   -1.298575   -1.289996
     21          1           0       -2.991867   -0.995359    2.635820
     22          1           0       -3.287659   -1.604715   -2.167479
     23          1           0       -2.183749    1.796864    0.776708
     24          7           0       -1.835237    0.867150    0.960604
     25          1           0       -1.601866    0.847551    1.941767
     26          1           0       -1.735720   -1.729025    1.636008
     27         29           0       -0.138018    0.626894   -0.270030
     28         17           0        0.644778    2.498013    0.216069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7450053      0.3431658      0.3164503
 Leave Link  202 at Mon Aug  2 11:08:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1587.0642247521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.38%
 GePol: Cavity surface area                          =    291.249 Ang**2
 GePol: Cavity volume                                =    303.998 Ang**3
 Leave Link  301 at Mon Aug  2 11:08:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.73D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.45D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 11:08:19 2021, MaxMem=  4294967296 cpu:        27.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 11:08:19 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956   -0.009045    0.002305    0.000564 Ang=  -1.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05861832086    
 Leave Link  401 at Mon Aug  2 11:08:23 2021, MaxMem=  4294967296 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2142.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   1147    493.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    346.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.54D-13 for   1652   1280.
 E= -2747.44969692597    
 DIIS: error= 2.51D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.44969692597     IErMin= 1 ErrMin= 2.51D-02
 ErrMax= 2.51D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D+00 BMatP= 1.58D+00
 IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.64D-02 MaxDP=1.01D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.31D-02    CP:  1.43D+00
 E= -2745.17047454961     Delta-E=        2.279222376355 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.02D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.44969692597     IErMin= 1 ErrMin= 2.51D-02
 ErrMax= 6.02D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D+01 BMatP= 1.58D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.931D+00 0.693D-01
 Coeff:      0.931D+00 0.693D-01
 Gap=     0.080 Goal=   None    Shift=    0.000
 Gap=     0.481 Goal=   None    Shift=    0.000
 RMSDP=1.46D-01 MaxDP=2.02D+01 DE= 2.28D+00 OVMax= 6.03D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.44D-02    CP:  9.04D-01 -7.65D-02
 E= -2747.53781520696     Delta-E=       -2.367340657351 Rises=F Damp=F
 DIIS: error= 1.22D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.53781520696     IErMin= 3 ErrMin= 1.22D-02
 ErrMax= 1.22D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-01 BMatP= 1.58D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-01 0.114D+00 0.837D+00
 Coeff:      0.497D-01 0.114D+00 0.837D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.76D-03 MaxDP=9.62D-01 DE=-2.37D+00 OVMax= 3.45D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.56D-03    CP:  9.04D-01  1.67D-04  6.72D-01
 E= -2747.58479377509     Delta-E=       -0.046978568121 Rises=F Damp=F
 DIIS: error= 1.51D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58479377509     IErMin= 4 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-03 BMatP= 4.71D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-02 0.165D-01 0.113D+00 0.875D+00
 Coeff:     -0.465D-02 0.165D-01 0.113D+00 0.875D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.72D-03 MaxDP=3.89D-01 DE=-4.70D-02 OVMax= 2.59D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  8.75D-01  1.25D-02  6.36D-01  9.20D-01
 E= -2747.58725596580     Delta-E=       -0.002462190715 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58725596580     IErMin= 5 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-03 BMatP= 9.99D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-02-0.111D-02 0.115D-01 0.335D+00 0.658D+00
 Coeff:     -0.266D-02-0.111D-02 0.115D-01 0.335D+00 0.658D+00
 Gap=     0.345 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.44D-03 MaxDP=1.75D-01 DE=-2.46D-03 OVMax= 7.59D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.22D-04    CP:  8.87D-01  8.10D-03  6.40D-01  9.63D-01  7.70D-01
 E= -2747.58802398848     Delta-E=       -0.000768022683 Rises=F Damp=F
 DIIS: error= 4.32D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58802398848     IErMin= 6 ErrMin= 4.32D-04
 ErrMax= 4.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-04 BMatP= 3.40D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02-0.121D-02 0.192D-01 0.170D-01 0.147D+00 0.819D+00
 Coeff:     -0.110D-02-0.121D-02 0.192D-01 0.170D-01 0.147D+00 0.819D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=6.65D-04 MaxDP=7.50D-02 DE=-7.68D-04 OVMax= 4.38D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  8.90D-01  2.22D-03  6.59D-01  9.43D-01  6.60D-01
                    CP:  1.27D+00
 E= -2747.58818347240     Delta-E=       -0.000159483916 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58818347240     IErMin= 7 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-04 BMatP= 6.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.414D-03 0.913D-02-0.653D-01-0.979D-01 0.250D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.105D-03-0.414D-03 0.913D-02-0.653D-01-0.979D-01 0.250D+00
 Coeff:      0.904D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.84D-04 MaxDP=3.33D-02 DE=-1.59D-04 OVMax= 4.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  8.90D-01 -1.06D-04  6.69D-01  9.21D-01  6.52D-01
                    CP:  1.38D+00  1.38D+00
 E= -2747.58825809441     Delta-E=       -0.000074622015 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58825809441     IErMin= 8 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-05 BMatP= 1.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03 0.291D-04-0.203D-02-0.105D-01-0.400D-01-0.139D+00
 Coeff-Com:  0.223D+00 0.968D+00
 Coeff:      0.134D-03 0.291D-04-0.203D-02-0.105D-01-0.400D-01-0.139D+00
 Coeff:      0.223D+00 0.968D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.90D-02 DE=-7.46D-05 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.79D-05    CP:  8.89D-01 -6.12D-04  6.69D-01  9.17D-01  6.42D-01
                    CP:  1.43D+00  1.61D+00  1.38D+00
 E= -2747.58829595266     Delta-E=       -0.000037858242 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58829595266     IErMin= 9 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-05 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03 0.141D-03-0.176D-02 0.802D-02 0.345D-02-0.114D+00
 Coeff-Com: -0.122D+00 0.397D+00 0.830D+00
 Coeff:      0.100D-03 0.141D-03-0.176D-02 0.802D-02 0.345D-02-0.114D+00
 Coeff:     -0.122D+00 0.397D+00 0.830D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.09D-05 MaxDP=1.12D-02 DE=-3.79D-05 OVMax= 2.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  8.89D-01 -1.09D-03  6.70D-01  9.14D-01  6.26D-01
                    CP:  1.48D+00  1.77D+00  1.64D+00  1.67D+00
 E= -2747.58831950748     Delta-E=       -0.000023554824 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58831950748     IErMin=10 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.70D-06 BMatP= 1.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-04-0.282D-04 0.122D-02 0.756D-02 0.285D-01 0.858D-01
 Coeff-Com: -0.208D+00-0.700D+00 0.199D+00 0.159D+01
 Coeff:     -0.623D-04-0.282D-04 0.122D-02 0.756D-02 0.285D-01 0.858D-01
 Coeff:     -0.208D+00-0.700D+00 0.199D+00 0.159D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=2.31D-02 DE=-2.36D-05 OVMax= 5.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  8.89D-01 -1.40D-03  6.71D-01  9.10D-01  6.07D-01
                    CP:  1.54D+00  1.97D+00  2.07D+00  2.93D+00  2.65D+00
 E= -2747.58835333667     Delta-E=       -0.000033829195 Rises=F Damp=F
 DIIS: error= 7.99D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58835333667     IErMin=11 ErrMin= 7.99D-05
 ErrMax= 7.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-06 BMatP= 9.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-04-0.757D-04 0.488D-03-0.303D-02 0.466D-02 0.114D+00
 Coeff-Com:  0.518D-01-0.495D+00-0.479D+00 0.335D+00 0.147D+01
 Coeff:     -0.922D-04-0.757D-04 0.488D-03-0.303D-02 0.466D-02 0.114D+00
 Coeff:      0.518D-01-0.495D+00-0.479D+00 0.335D+00 0.147D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=3.03D-02 DE=-3.38D-05 OVMax= 5.88D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.72D-05    CP:  8.89D-01 -1.20D-03  6.68D-01  9.11D-01  6.02D-01
                    CP:  1.58D+00  2.07D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00
 E= -2747.58837381933     Delta-E=       -0.000020482652 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58837381933     IErMin=12 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-06 BMatP= 5.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-05 0.835D-05-0.132D-02-0.371D-02-0.133D-01-0.976D-02
 Coeff-Com:  0.130D+00 0.228D+00-0.186D+00-0.774D+00 0.305D+00 0.132D+01
 Coeff:     -0.308D-05 0.835D-05-0.132D-02-0.371D-02-0.133D-01-0.976D-02
 Coeff:      0.130D+00 0.228D+00-0.186D+00-0.774D+00 0.305D+00 0.132D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.00D-05 MaxDP=1.52D-02 DE=-2.05D-05 OVMax= 3.96D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  8.89D-01 -9.59D-04  6.66D-01  9.16D-01  5.97D-01
                    CP:  1.62D+00  2.10D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00
 E= -2747.58837936657     Delta-E=       -0.000005547246 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58837936657     IErMin=13 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-07 BMatP= 1.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.141D-04-0.774D-03-0.109D-02-0.605D-02-0.212D-01
 Coeff-Com:  0.408D-01 0.166D+00 0.806D-04-0.349D+00-0.123D+00 0.535D+00
 Coeff-Com:  0.759D+00
 Coeff:      0.186D-04 0.141D-04-0.774D-03-0.109D-02-0.605D-02-0.212D-01
 Coeff:      0.408D-01 0.166D+00 0.806D-04-0.349D+00-0.123D+00 0.535D+00
 Coeff:      0.759D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=3.96D-03 DE=-5.55D-06 OVMax= 7.57D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.10D-06    CP:  8.89D-01 -9.47D-04  6.66D-01  9.17D-01  5.95D-01
                    CP:  1.64D+00  2.11D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.37D+00
 E= -2747.58837968530     Delta-E=       -0.000000318726 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58837968530     IErMin=14 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-08 BMatP= 2.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-05 0.296D-05-0.179D-04 0.383D-03 0.957D-03-0.314D-02
 Coeff-Com: -0.140D-01 0.141D-02 0.316D-01 0.556D-01-0.957D-01-0.101D+00
 Coeff-Com:  0.233D+00 0.891D+00
 Coeff:      0.627D-05 0.296D-05-0.179D-04 0.383D-03 0.957D-03-0.314D-02
 Coeff:     -0.140D-01 0.141D-02 0.316D-01 0.556D-01-0.957D-01-0.101D+00
 Coeff:      0.233D+00 0.891D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.57D-03 DE=-3.19D-07 OVMax= 1.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  8.89D-01 -9.29D-04  6.66D-01  9.18D-01  5.97D-01
                    CP:  1.64D+00  2.10D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.53D+00  1.77D+00
 E= -2747.58837974412     Delta-E=       -0.000000058818 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58837974412     IErMin=15 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-08 BMatP= 6.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.721D-06-0.415D-06 0.188D-03 0.366D-03 0.171D-02 0.365D-02
 Coeff-Com: -0.157D-01-0.395D-01 0.135D-01 0.108D+00-0.111D-01-0.174D+00
 Coeff-Com: -0.831D-01 0.394D+00 0.801D+00
 Coeff:     -0.721D-06-0.415D-06 0.188D-03 0.366D-03 0.171D-02 0.365D-02
 Coeff:     -0.157D-01-0.395D-01 0.135D-01 0.108D+00-0.111D-01-0.174D+00
 Coeff:     -0.831D-01 0.394D+00 0.801D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.61D-06 MaxDP=7.37D-04 DE=-5.88D-08 OVMax= 1.22D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.03D-07    CP:  8.89D-01 -9.33D-04  6.66D-01  9.18D-01  5.98D-01
                    CP:  1.64D+00  2.10D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.59D+00  2.17D+00  1.32D+00
 E= -2747.58837977374     Delta-E=       -0.000000029625 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58837977374     IErMin=16 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-08 BMatP= 2.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.103D-05 0.553D-04-0.102D-03-0.902D-04 0.158D-02
 Coeff-Com:  0.180D-02-0.786D-02-0.705D-02 0.882D-03 0.279D-01 0.285D-02
 Coeff-Com: -0.788D-01-0.207D+00 0.992D-01 0.117D+01
 Coeff:     -0.142D-05-0.103D-05 0.553D-04-0.102D-03-0.902D-04 0.158D-02
 Coeff:      0.180D-02-0.786D-02-0.705D-02 0.882D-03 0.279D-01 0.285D-02
 Coeff:     -0.788D-01-0.207D+00 0.992D-01 0.117D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=3.63D-04 DE=-2.96D-08 OVMax= 1.38D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.85D-07    CP:  8.89D-01 -9.45D-04  6.66D-01  9.18D-01  5.97D-01
                    CP:  1.64D+00  2.10D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.62D+00  2.29D+00  1.40D+00
                    CP:  1.73D+00
 E= -2747.58837980062     Delta-E=       -0.000000026884 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58837980062     IErMin=17 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.35D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-06-0.171D-06-0.134D-03-0.209D-03-0.115D-02-0.249D-02
 Coeff-Com:  0.117D-01 0.276D-01-0.101D-01-0.780D-01 0.113D-01 0.123D+00
 Coeff-Com:  0.482D-01-0.322D+00-0.569D+00 0.218D+00 0.154D+01
 Coeff:     -0.871D-06-0.171D-06-0.134D-03-0.209D-03-0.115D-02-0.249D-02
 Coeff:      0.117D-01 0.276D-01-0.101D-01-0.780D-01 0.113D-01 0.123D+00
 Coeff:      0.482D-01-0.322D+00-0.569D+00 0.218D+00 0.154D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=2.39D-04 DE=-2.69D-08 OVMax= 2.14D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.06D-07    CP:  8.89D-01 -9.46D-04  6.66D-01  9.18D-01  5.98D-01
                    CP:  1.64D+00  2.11D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.64D+00  2.35D+00  1.52D+00
                    CP:  2.72D+00  2.33D+00
 E= -2747.58837983247     Delta-E=       -0.000000031850 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58837983247     IErMin=18 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.28D-09 BMatP= 8.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-06 0.167D-05-0.918D-04 0.330D-04-0.246D-03-0.197D-02
 Coeff-Com:  0.202D-02 0.139D-01 0.208D-02-0.230D-01-0.172D-01 0.324D-01
 Coeff-Com:  0.742D-01 0.678D-01-0.224D+00-0.854D+00 0.362D+00 0.157D+01
 Coeff:      0.785D-06 0.167D-05-0.918D-04 0.330D-04-0.246D-03-0.197D-02
 Coeff:      0.202D-02 0.139D-01 0.208D-02-0.230D-01-0.172D-01 0.324D-01
 Coeff:      0.742D-01 0.678D-01-0.224D+00-0.854D+00 0.362D+00 0.157D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=2.62D-04 DE=-3.18D-08 OVMax= 2.54D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.80D-07    CP:  8.89D-01 -9.43D-04  6.66D-01  9.18D-01  5.98D-01
                    CP:  1.64D+00  2.11D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.66D+00  2.40D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00
 E= -2747.58837985565     Delta-E=       -0.000000023175 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58837985565     IErMin=19 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-09 BMatP= 4.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-06-0.240D-06 0.621D-04 0.749D-04 0.531D-03 0.132D-02
 Coeff-Com: -0.565D-02-0.140D-01 0.412D-02 0.375D-01-0.334D-02-0.573D-01
 Coeff-Com: -0.252D-01 0.148D+00 0.281D+00-0.581D-01-0.780D+00-0.495D-01
 Coeff-Com:  0.152D+01
 Coeff:      0.800D-06-0.240D-06 0.621D-04 0.749D-04 0.531D-03 0.132D-02
 Coeff:     -0.565D-02-0.140D-01 0.412D-02 0.375D-01-0.334D-02-0.573D-01
 Coeff:     -0.252D-01 0.148D+00 0.281D+00-0.581D-01-0.780D+00-0.495D-01
 Coeff:      0.152D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.28D-04 DE=-2.32D-08 OVMax= 1.60D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.87D-07    CP:  8.89D-01 -9.47D-04  6.66D-01  9.18D-01  5.98D-01
                    CP:  1.65D+00  2.11D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.67D+00  2.42D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00  1.95D+00
 E= -2747.58837986242     Delta-E=       -0.000000006772 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986242     IErMin=20 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-06-0.140D-06 0.292D-04-0.258D-04 0.162D-04 0.606D-03
 Coeff-Com: -0.251D-03-0.389D-02-0.784D-03 0.529D-02 0.533D-02-0.684D-02
 Coeff-Com: -0.207D-01-0.289D-01 0.488D-01 0.281D+00-0.807D-01-0.501D+00
 Coeff-Com: -0.356D-01 0.134D+01
 Coeff:     -0.193D-06-0.140D-06 0.292D-04-0.258D-04 0.162D-04 0.606D-03
 Coeff:     -0.251D-03-0.389D-02-0.784D-03 0.529D-02 0.533D-02-0.684D-02
 Coeff:     -0.207D-01-0.289D-01 0.488D-01 0.281D+00-0.807D-01-0.501D+00
 Coeff:     -0.356D-01 0.134D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.84D-07 MaxDP=1.50D-04 DE=-6.77D-09 OVMax= 6.18D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58837986366     Delta-E=       -0.000000001238 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986366     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.49D-11 BMatP= 2.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-06-0.719D-05-0.768D-05-0.745D-04-0.123D-03 0.921D-03
 Coeff-Com:  0.180D-02-0.758D-03-0.545D-02 0.116D-02 0.840D-02 0.910D-03
 Coeff-Com: -0.318D-01-0.438D-01 0.632D-01 0.132D+00-0.814D-01-0.297D+00
 Coeff-Com:  0.213D+00 0.104D+01
 Coeff:     -0.230D-06-0.719D-05-0.768D-05-0.745D-04-0.123D-03 0.921D-03
 Coeff:      0.180D-02-0.758D-03-0.545D-02 0.116D-02 0.840D-02 0.910D-03
 Coeff:     -0.318D-01-0.438D-01 0.632D-01 0.132D+00-0.814D-01-0.297D+00
 Coeff:      0.213D+00 0.104D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.42D-07 MaxDP=4.72D-05 DE=-1.24D-09 OVMax= 1.52D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.21D-07    CP:  1.00D+00
 E= -2747.58837986373     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 6.55D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986373     IErMin=20 ErrMin= 6.55D-08
 ErrMax= 6.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 6.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-05 0.393D-06-0.315D-04-0.163D-03 0.407D-03 0.152D-02
 Coeff-Com: -0.183D-03-0.317D-02-0.745D-03 0.469D-02 0.542D-02-0.463D-02
 Coeff-Com: -0.275D-01-0.471D-01 0.660D-01 0.985D-01-0.957D-01-0.273D+00
 Coeff-Com:  0.378D+00 0.897D+00
 Coeff:     -0.983D-05 0.393D-06-0.315D-04-0.163D-03 0.407D-03 0.152D-02
 Coeff:     -0.183D-03-0.317D-02-0.745D-03 0.469D-02 0.542D-02-0.463D-02
 Coeff:     -0.275D-01-0.471D-01 0.660D-01 0.985D-01-0.957D-01-0.273D+00
 Coeff:      0.378D+00 0.897D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.59D-05 DE=-6.64D-11 OVMax= 4.45D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.90D-08    CP:  1.00D+00  1.21D+00
 E= -2747.58837986376     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 3.94D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986376     IErMin=20 ErrMin= 3.94D-08
 ErrMax= 3.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05 0.143D-04-0.646D-06-0.171D-03-0.229D-03 0.155D-03
 Coeff-Com:  0.846D-03-0.271D-03-0.139D-02 0.313D-03 0.675D-02 0.798D-02
 Coeff-Com: -0.194D-01-0.256D-01 0.294D-01 0.603D-01-0.711D-01-0.219D+00
 Coeff-Com:  0.626D-01 0.117D+01
 Coeff:      0.241D-05 0.143D-04-0.646D-06-0.171D-03-0.229D-03 0.155D-03
 Coeff:      0.846D-03-0.271D-03-0.139D-02 0.313D-03 0.675D-02 0.798D-02
 Coeff:     -0.194D-01-0.256D-01 0.294D-01 0.603D-01-0.711D-01-0.219D+00
 Coeff:      0.626D-01 0.117D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.61D-08 MaxDP=9.90D-06 DE=-3.09D-11 OVMax= 1.45D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.00D+00  1.22D+00  9.11D-01
 E= -2747.58837986380     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986380     IErMin=20 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-12 BMatP= 3.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-06-0.104D-04-0.355D-04-0.274D-04 0.485D-04 0.117D-03
 Coeff-Com: -0.309D-04-0.236D-03-0.359D-04 0.148D-02 0.264D-02-0.137D-02
 Coeff-Com: -0.953D-02-0.267D-03 0.222D-01 0.100D-01-0.995D-01-0.102D+00
 Coeff-Com:  0.317D+00 0.859D+00
 Coeff:      0.907D-06-0.104D-04-0.355D-04-0.274D-04 0.485D-04 0.117D-03
 Coeff:     -0.309D-04-0.236D-03-0.359D-04 0.148D-02 0.264D-02-0.137D-02
 Coeff:     -0.953D-02-0.267D-03 0.222D-01 0.100D-01-0.995D-01-0.102D+00
 Coeff:      0.317D+00 0.859D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=7.25D-06 DE=-4.09D-11 OVMax= 6.18D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  1.19D+00  6.80D-01  1.55D+00
 E= -2747.58837986376     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58837986380     IErMin=20 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05 0.186D-04 0.467D-04-0.109D-04-0.137D-03 0.173D-04
 Coeff-Com:  0.222D-03-0.590D-05-0.108D-02-0.178D-02 0.345D-02 0.557D-02
 Coeff-Com: -0.563D-02-0.137D-01 0.160D-01 0.585D-01-0.309D-01-0.335D+00
 Coeff-Com:  0.948D-01 0.121D+01
 Coeff:     -0.224D-05 0.186D-04 0.467D-04-0.109D-04-0.137D-03 0.173D-04
 Coeff:      0.222D-03-0.590D-05-0.108D-02-0.178D-02 0.345D-02 0.557D-02
 Coeff:     -0.563D-02-0.137D-01 0.160D-01 0.585D-01-0.309D-01-0.335D+00
 Coeff:      0.948D-01 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=6.88D-06 DE= 4.18D-11 OVMax= 7.95D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.13D+00  5.21D-01  1.99D+00  2.03D+00
 E= -2747.58837986386     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986386     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-13 BMatP= 6.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04 0.374D-04-0.160D-04-0.840D-04 0.114D-04 0.106D-03
 Coeff-Com: -0.790D-04-0.880D-03-0.101D-02 0.233D-02 0.372D-02-0.247D-02
 Coeff-Com: -0.982D-02 0.863D-03 0.441D-01 0.298D-01-0.143D+00-0.353D+00
 Coeff-Com: -0.216D-01 0.145D+01
 Coeff:      0.193D-04 0.374D-04-0.160D-04-0.840D-04 0.114D-04 0.106D-03
 Coeff:     -0.790D-04-0.880D-03-0.101D-02 0.233D-02 0.372D-02-0.247D-02
 Coeff:     -0.982D-02 0.863D-03 0.441D-01 0.298D-01-0.143D+00-0.353D+00
 Coeff:     -0.216D-01 0.145D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.00D-08 MaxDP=7.04D-06 DE=-1.00D-10 OVMax= 9.46D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.61D-09    CP:  1.00D+00  1.10D+00  2.90D-01  2.47D+00  3.00D+00
                    CP:  1.91D+00
 E= -2747.58837986385     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58837986386     IErMin=20 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-13 BMatP= 3.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-05-0.140D-04 0.328D-04-0.755D-05-0.486D-04 0.941D-04
 Coeff-Com:  0.639D-03 0.686D-03-0.339D-02-0.266D-02 0.622D-02 0.797D-02
 Coeff-Com: -0.184D-01-0.322D-01 0.424D-01 0.249D+00-0.210D+00-0.107D+01
 Coeff-Com:  0.411D+00 0.162D+01
 Coeff:     -0.655D-05-0.140D-04 0.328D-04-0.755D-05-0.486D-04 0.941D-04
 Coeff:      0.639D-03 0.686D-03-0.339D-02-0.266D-02 0.622D-02 0.797D-02
 Coeff:     -0.184D-01-0.322D-01 0.424D-01 0.249D+00-0.210D+00-0.107D+01
 Coeff:      0.411D+00 0.162D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.54D-08 MaxDP=8.94D-06 DE= 5.46D-12 OVMax= 1.34D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.07D+00  1.13D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58837986377     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 7.73D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58837986386     IErMin=20 ErrMin= 7.73D-09
 ErrMax= 7.73D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-14 BMatP= 2.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04-0.187D-04 0.485D-05 0.595D-04 0.156D-03 0.446D-03
 Coeff-Com: -0.175D-04-0.267D-02-0.850D-03 0.405D-02 0.427D-02-0.815D-02
 Coeff-Com: -0.194D-01 0.612D-02 0.108D+00 0.850D-01-0.251D+00-0.584D+00
 Coeff-Com:  0.439D+00 0.122D+01
 Coeff:     -0.118D-04-0.187D-04 0.485D-05 0.595D-04 0.156D-03 0.446D-03
 Coeff:     -0.175D-04-0.267D-02-0.850D-03 0.405D-02 0.427D-02-0.815D-02
 Coeff:     -0.194D-01 0.612D-02 0.108D+00 0.850D-01-0.251D+00-0.584D+00
 Coeff:      0.439D+00 0.122D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=4.75D-06 DE= 7.64D-11 OVMax= 8.67D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.05D+00 -1.26D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00
 E= -2747.58837986388     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.92D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58837986388     IErMin=20 ErrMin= 1.92D-09
 ErrMax= 1.92D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-14 BMatP= 7.31D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.292D-04 0.276D-04-0.100D-03-0.339D-03-0.178D-03
 Coeff-Com:  0.168D-02 0.770D-03-0.283D-02-0.223D-02 0.738D-02 0.608D-02
 Coeff-Com: -0.163D-01-0.587D-01 0.918D-01 0.266D+00-0.249D+00-0.388D+00
 Coeff-Com:  0.243D+00 0.110D+01
 Coeff:     -0.190D-04 0.292D-04 0.276D-04-0.100D-03-0.339D-03-0.178D-03
 Coeff:      0.168D-02 0.770D-03-0.283D-02-0.223D-02 0.738D-02 0.608D-02
 Coeff:     -0.163D-01-0.587D-01 0.918D-01 0.266D+00-0.249D+00-0.388D+00
 Coeff:      0.243D+00 0.110D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.91D-06 DE=-1.09D-10 OVMax= 2.99D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.97D-09    CP:  1.00D+00  1.06D+00 -1.75D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00  1.40D+00
 E= -2747.58837986379     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 5.12D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58837986388     IErMin=20 ErrMin= 5.12D-10
 ErrMax= 5.12D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-15 BMatP= 1.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.89D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.16D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.75D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.244D-03-0.702D-04-0.522D-03 0.790D-04 0.149D-02-0.391D-03
 Coeff-Com: -0.459D-02-0.982D-02 0.266D-01 0.649D-01-0.737D-01-0.896D-01
 Coeff-Com:  0.552D-01 0.252D+00 0.779D+00
 Coeff:      0.244D-03-0.702D-04-0.522D-03 0.790D-04 0.149D-02-0.391D-03
 Coeff:     -0.459D-02-0.982D-02 0.266D-01 0.649D-01-0.737D-01-0.896D-01
 Coeff:      0.552D-01 0.252D+00 0.779D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.06D-09 MaxDP=1.28D-07 DE= 9.46D-11 OVMax= 2.25D-08

 Error on total polarization charges =  0.01336
 SCF Done:  E(UBHandHLYP) =  -2747.58837986     A.U. after   30 cycles
            NFock= 30  Conv=0.11D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739423001083D+03 PE=-9.681892450214D+03 EE= 2.607816844514D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Aug  2 11:12:54 2021, MaxMem=  4294967296 cpu:      4300.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10968822D+03


 **** Warning!!: The largest beta MO coefficient is  0.13183147D+03

 Leave Link  801 at Mon Aug  2 11:12:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 11:12:56 2021, MaxMem=  4294967296 cpu:        21.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 11:12:56 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 11:17:21 2021, MaxMem=  4294967296 cpu:      4220.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 1.94D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D+01 5.17D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.22D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-03 6.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 6.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-07 3.72D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-09 5.66D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-11 4.30D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-13 3.06D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-15 2.98D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.90D-16 2.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 11:35:11 2021, MaxMem=  4294967296 cpu:     17073.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Mon Aug  2 11:35:21 2021, MaxMem=  4294967296 cpu:       144.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 11:35:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 11:38:54 2021, MaxMem=  4294967296 cpu:      3402.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.51564333D+00-2.53151973D+00-8.80483487D-01
 Polarizability= 1.70586725D+02 5.36276759D+00 1.44917864D+02
                -5.30699132D+00 2.39899360D+00 1.46681424D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000308352   -0.000061727   -0.000085877
      2        6          -0.000798928    0.000936901    0.003260352
      3        1          -0.000189735    0.000043464   -0.000099261
      4        1          -0.000074360    0.000014918    0.000266352
      5        1          -0.000721166    0.000351656   -0.000439982
      6        6           0.007979276   -0.002965847   -0.000248276
      7        7          -0.012931677    0.003805767   -0.004056055
      8        1           0.000065847    0.001256293    0.001219071
      9        1           0.003660911    0.001081745    0.005849154
     10        1           0.001121055   -0.000307059    0.001584703
     11        8          -0.003052549   -0.000873886    0.000506262
     12        1           0.000299217    0.000440461    0.000026339
     13        8           0.001821876    0.003228568    0.001058230
     14        1          -0.000229220    0.000304746    0.000141359
     15        8           0.004899915   -0.002248033    0.007211416
     16        1          -0.000206208    0.000138623   -0.000045052
     17        6           0.000260760   -0.000477027    0.001405207
     18        6          -0.001753028    0.002068004    0.001556216
     19        6           0.000101557    0.000140555   -0.000788044
     20        8           0.000177725   -0.000370953   -0.001013685
     21        1           0.000144769    0.000206786    0.000059149
     22        1          -0.000073538    0.000008325    0.000137557
     23        1           0.000400356    0.000575568    0.000306976
     24        7          -0.000766690   -0.000788526    0.002352340
     25        1          -0.002114161    0.000778790   -0.000316264
     26        1           0.000320239   -0.000545552    0.000375270
     27       29           0.022344581   -0.029224150    0.013990479
     28       17          -0.020378470    0.022481591   -0.034213937
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034213937 RMS     0.006998122
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 11:38:54 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.045690636 RMS     0.004389882
 Search for a local minimum.
 Step number   3 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43899D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00049   0.00062   0.00158   0.00274   0.00298
     Eigenvalues ---    0.00315   0.00326   0.00382   0.01345   0.01500
     Eigenvalues ---    0.01874   0.01999   0.02646   0.03004   0.03351
     Eigenvalues ---    0.03463   0.03624   0.03964   0.04242   0.04557
     Eigenvalues ---    0.04633   0.04785   0.04834   0.04853   0.04928
     Eigenvalues ---    0.04967   0.05158   0.05538   0.05706   0.05886
     Eigenvalues ---    0.06013   0.06499   0.07991   0.08625   0.10720
     Eigenvalues ---    0.11286   0.11953   0.13338   0.13358   0.14123
     Eigenvalues ---    0.14504   0.15471   0.15651   0.15709   0.16407
     Eigenvalues ---    0.16977   0.17366   0.18958   0.20485   0.20662
     Eigenvalues ---    0.24341   0.25590   0.26220   0.27402   0.28958
     Eigenvalues ---    0.31205   0.32480   0.34263   0.35196   0.35664
     Eigenvalues ---    0.35804   0.36098   0.36433   0.36510   0.36539
     Eigenvalues ---    0.37056   0.37320   0.41663   0.47466   0.47874
     Eigenvalues ---    0.48162   0.48271   0.51289   0.51451   0.55158
     Eigenvalues ---    0.55307   0.80218   0.89963
 RFO step:  Lambda=-1.59662131D-02 EMin= 4.92646775D-04
 Quintic linear search produced a step of  0.27943.
 Iteration  1 RMS(Cart)=  0.19282624 RMS(Int)=  0.00955678
 Iteration  2 RMS(Cart)=  0.02434799 RMS(Int)=  0.00081657
 Iteration  3 RMS(Cart)=  0.00030326 RMS(Int)=  0.00080394
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00080394
 ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87914   0.00030   0.00022  -0.00240  -0.00217   2.87697
    R2        2.04615   0.00017  -0.00012   0.00128   0.00116   2.04731
    R3        2.04992   0.00009   0.00006   0.00026   0.00032   2.05024
    R4        2.05566  -0.00084   0.00050  -0.00324  -0.00274   2.05292
    R5        2.85206  -0.00050  -0.00170   0.00628   0.00459   2.85665
    R6        2.79558  -0.00563   0.00221  -0.02159  -0.01938   2.77620
    R7        2.05538  -0.00023  -0.00013   0.00075   0.00062   2.05600
    R8        2.47794   0.00272   0.00064  -0.00820  -0.00756   2.47038
    R9        2.28909  -0.00053  -0.00061   0.00818   0.00757   2.29666
   R10        1.91042  -0.00059   0.00028  -0.00450  -0.00422   1.90620
   R11        1.90591   0.00192  -0.00113   0.00575   0.00462   1.91053
   R12        3.72608   0.01081  -0.03929   0.10375   0.06445   3.79054
   R13        1.81924  -0.00042  -0.00006   0.00076   0.00071   1.81995
   R14        2.05184  -0.00027   0.00010  -0.00111  -0.00100   2.05084
   R15        2.31383  -0.00177   0.00093  -0.00529  -0.00375   2.31009
   R16        3.78745   0.00670  -0.00744   0.08576   0.07810   3.86556
   R17        2.04833  -0.00023   0.00012  -0.00056  -0.00044   2.04789
   R18        2.84332   0.00126   0.00001   0.00543   0.00621   2.84953
   R19        2.88948  -0.00011   0.00069  -0.00172  -0.00103   2.88846
   R20        2.77021   0.00121  -0.00211   0.00788   0.00571   2.77593
   R21        2.45328  -0.00031  -0.00022   0.00273   0.00252   2.45580
   R22        2.05073  -0.00016   0.00012  -0.00039  -0.00027   2.05045
   R23        2.05269  -0.00011   0.00020  -0.00203  -0.00183   2.05085
   R24        1.82111   0.00011  -0.00004  -0.00009  -0.00013   1.82098
   R25        1.90820   0.00032  -0.00057   0.00162   0.00105   1.90925
   R26        1.90621   0.00073  -0.00019   0.00184   0.00165   1.90787
   R27        3.98761  -0.00431   0.01091  -0.12750  -0.11728   3.87033
   R28        3.94140   0.04569   0.08644   0.12685   0.21329   4.15469
    A1        1.93542  -0.00026   0.00085  -0.00488  -0.00403   1.93139
    A2        1.90708   0.00035  -0.00009  -0.00187  -0.00196   1.90512
    A3        1.93083   0.00039  -0.00094   0.00675   0.00581   1.93664
    A4        1.89583  -0.00012   0.00020  -0.00007   0.00011   1.89594
    A5        1.89615  -0.00014  -0.00008   0.00070   0.00063   1.89677
    A6        1.89782  -0.00024   0.00006  -0.00065  -0.00059   1.89723
    A7        1.97046   0.00379  -0.00099   0.01243   0.01167   1.98212
    A8        1.94806   0.00723  -0.00373   0.03062   0.02686   1.97492
    A9        1.91818  -0.00373   0.00327  -0.01337  -0.01038   1.90780
   A10        1.93361  -0.01230   0.00671  -0.06149  -0.05467   1.87894
   A11        1.81544   0.00369  -0.00304   0.02334   0.02027   1.83571
   A12        1.87091   0.00089  -0.00223   0.00769   0.00558   1.87649
   A13        1.97105   0.00192  -0.00185   0.02023   0.01838   1.98943
   A14        2.16369  -0.00532   0.00167  -0.02318  -0.02151   2.14218
   A15        2.14790   0.00340   0.00021   0.00299   0.00320   2.15110
   A16        1.84833   0.00549  -0.01273   0.07311   0.05865   1.90698
   A17        1.93461   0.00124   0.00534  -0.00408   0.00000   1.93460
   A18        1.99747  -0.00820   0.05907  -0.11048  -0.05342   1.94406
   A19        1.88192  -0.00302   0.00621  -0.02268  -0.01613   1.86579
   A20        1.80948   0.00288   0.00945   0.07430   0.08379   1.89327
   A21        1.97897   0.00223  -0.06550   0.00607  -0.06198   1.91699
   A22        1.92274  -0.00059  -0.00018   0.00534   0.00516   1.92790
   A23        2.04540  -0.00245   0.00524  -0.05323  -0.04840   1.99701
   A24        1.89419  -0.00005   0.00199  -0.00319  -0.00100   1.89319
   A25        1.91338  -0.00006   0.00097  -0.00445  -0.00346   1.90991
   A26        1.95271  -0.00045   0.00300  -0.00920  -0.00652   1.94619
   A27        1.90607  -0.00044  -0.00269   0.00590   0.00284   1.90891
   A28        1.85565   0.00095  -0.00224   0.01058   0.00842   1.86407
   A29        1.94006   0.00007  -0.00115   0.00108   0.00019   1.94025
   A30        2.12454   0.00067  -0.00178   0.00927   0.00794   2.13248
   A31        2.14031   0.00074  -0.00076   0.00639   0.00539   2.14569
   A32        2.01790  -0.00142   0.00249  -0.01566  -0.01341   2.00450
   A33        1.93048  -0.00018   0.00118  -0.00325  -0.00207   1.92842
   A34        1.89147   0.00011   0.00012  -0.00032  -0.00021   1.89126
   A35        1.90718  -0.00046   0.00099  -0.00178  -0.00079   1.90639
   A36        1.90622  -0.00033  -0.00008  -0.00292  -0.00301   1.90322
   A37        1.92955   0.00093  -0.00139   0.00594   0.00455   1.93411
   A38        1.89823  -0.00008  -0.00081   0.00230   0.00148   1.89971
   A39        1.93942  -0.00005  -0.00001   0.00061   0.00060   1.94002
   A40        1.94062  -0.00017   0.00381  -0.00628  -0.00264   1.93798
   A41        1.91851   0.00122   0.00060   0.01115   0.01222   1.93073
   A42        1.94244   0.00005  -0.00012   0.01063   0.00981   1.95225
   A43        1.84926   0.00017   0.00135   0.00183   0.00303   1.85229
   A44        1.85065  -0.00046   0.00126   0.00405   0.00526   1.85592
   A45        1.95948  -0.00087  -0.00659  -0.02247  -0.02863   1.93085
   A46        1.66927  -0.00302   0.01869  -0.03633  -0.01123   1.65803
   A47        2.92768  -0.00331   0.04711   0.00543   0.05316   2.98084
   A48        1.68919   0.00096  -0.06218   0.01009  -0.04956   1.63963
   A49        1.37383   0.00121  -0.00331   0.02761   0.02475   1.39858
   A50        2.57421   0.00224   0.05456   0.03869   0.09267   2.66688
   A51        1.63465   0.00186   0.01665  -0.01199   0.00385   1.63849
    D1       -0.99586  -0.00415   0.00590  -0.02966  -0.02371  -1.01957
    D2        3.09562   0.00356   0.00066   0.01847   0.01911   3.11473
    D3        1.02227   0.00033   0.00364  -0.00173   0.00190   1.02417
    D4       -3.08508  -0.00407   0.00518  -0.02535  -0.02013  -3.10521
    D5        1.00640   0.00364  -0.00006   0.02279   0.02269   1.02909
    D6       -1.06695   0.00041   0.00292   0.00258   0.00548  -1.06147
    D7        1.10926  -0.00424   0.00574  -0.02752  -0.02174   1.08752
    D8       -1.08245   0.00348   0.00050   0.02061   0.02108  -1.06137
    D9        3.12739   0.00024   0.00348   0.00040   0.00387   3.13126
   D10        0.83302  -0.00096   0.01394  -0.01949  -0.00553   0.82749
   D11       -2.34307  -0.00082   0.01497  -0.01812  -0.00314  -2.34621
   D12        3.03250   0.00182   0.01355  -0.01805  -0.00435   3.02816
   D13       -0.14359   0.00195   0.01458  -0.01668  -0.00196  -0.14555
   D14       -1.24568  -0.00073   0.01242  -0.02440  -0.01215  -1.25783
   D15        1.86141  -0.00060   0.01344  -0.02303  -0.00976   1.85165
   D16       -1.54416   0.00152  -0.01217   0.01248  -0.00011  -1.54427
   D17        0.49236   0.00170  -0.00915   0.02514   0.01509   0.50745
   D18        2.75721  -0.00120  -0.04398  -0.06658  -0.10966   2.64755
   D19        2.52710   0.00051  -0.01325   0.02030   0.00690   2.53400
   D20       -1.71956   0.00068  -0.01023   0.03295   0.02210  -1.69746
   D21        0.54528  -0.00222  -0.04506  -0.05876  -0.10265   0.44263
   D22        0.55712   0.00178  -0.01182   0.01911   0.00701   0.56413
   D23        2.59364   0.00196  -0.00881   0.03176   0.02221   2.61585
   D24       -1.42470  -0.00095  -0.04364  -0.05995  -0.10254  -1.52724
   D25        3.09632  -0.00010   0.00103   0.00161   0.00265   3.09897
   D26       -0.01113  -0.00004  -0.00002   0.00085   0.00081  -0.01032
   D27       -2.41275   0.00448   0.09461   0.16852   0.26505  -2.14770
   D28       -1.33304   0.00299   0.07694   0.11334   0.19122  -1.14182
   D29        1.25420   0.00289   0.05193   0.13731   0.18849   1.44269
   D30        1.86580   0.00005   0.08151   0.08821   0.17022   2.03602
   D31        2.94551  -0.00144   0.06384   0.03303   0.09639   3.04190
   D32       -0.75043  -0.00153   0.03882   0.05700   0.09366  -0.65677
   D33       -0.17007   0.00082   0.10403   0.06730   0.17256   0.00249
   D34        0.90964  -0.00067   0.08636   0.01213   0.09873   1.00837
   D35       -2.78630  -0.00076   0.06135   0.03609   0.09599  -2.69030
   D36       -0.02337  -0.00159  -0.00601  -0.01414  -0.02058  -0.04395
   D37       -3.13193  -0.00113  -0.00396  -0.01340  -0.01726   3.13399
   D38        2.77882  -0.00130   0.04663   0.02519   0.07008   2.84890
   D39       -0.17070   0.00146   0.00172   0.01352   0.01567  -0.15503
   D40       -1.54823  -0.00296   0.00239   0.01119   0.01177  -1.53646
   D41        2.39628   0.00030   0.01178  -0.00903   0.00329   2.39958
   D42       -0.77616  -0.00010   0.00982  -0.00937   0.00052  -0.77564
   D43       -1.80177  -0.00006   0.01257  -0.01287   0.00017  -1.80160
   D44        1.30897  -0.00046   0.01062  -0.01320  -0.00260   1.30637
   D45        0.29296   0.00032   0.00841  -0.00236   0.00682   0.29978
   D46       -2.87949  -0.00007   0.00645  -0.00270   0.00405  -2.87543
   D47        1.06409  -0.00001   0.00336   0.00139   0.00482   1.06891
   D48       -1.01619   0.00018   0.00255   0.00559   0.00820  -1.00799
   D49       -3.10422  -0.00009   0.00447   0.00095   0.00548  -3.09874
   D50       -1.00914   0.00035   0.00197   0.00439   0.00640  -1.00273
   D51       -3.08941   0.00054   0.00116   0.00859   0.00978  -3.07963
   D52        1.10574   0.00027   0.00307   0.00395   0.00706   1.11281
   D53       -3.05112  -0.00058   0.00709  -0.01278  -0.00579  -3.05691
   D54        1.15179  -0.00040   0.00628  -0.00859  -0.00241   1.14938
   D55       -0.93624  -0.00067   0.00820  -0.01322  -0.00513  -0.94137
   D56       -0.40108  -0.00029  -0.00454   0.01552   0.01093  -0.39015
   D57        1.64104   0.00056  -0.00027   0.02088   0.02070   1.66174
   D58       -2.46009   0.00036  -0.00846   0.00764  -0.00033  -2.46043
   D59        1.66404  -0.00002  -0.00185   0.01309   0.01128   1.67532
   D60       -2.57701   0.00084   0.00243   0.01846   0.02104  -2.55597
   D61       -0.39497   0.00064  -0.00577   0.00522   0.00001  -0.39495
   D62       -2.54660   0.00006  -0.00712   0.02715   0.01993  -2.52667
   D63       -0.50447   0.00092  -0.00285   0.03251   0.02969  -0.47478
   D64        1.67757   0.00072  -0.01104   0.01927   0.00866   1.68624
   D65        0.01187  -0.00011  -0.00020   0.00422   0.00379   0.01565
   D66       -3.09857   0.00029   0.00179   0.00451   0.00653  -3.09204
   D67       -0.78525   0.00022   0.02355   0.05210   0.07589  -0.70936
   D68        0.32286  -0.00126   0.00300  -0.01090  -0.00848   0.31437
   D69        2.90762   0.00031   0.05571   0.02709   0.08165   2.98927
   D70       -2.89782   0.00069   0.01823   0.05114   0.07008  -2.82774
   D71       -1.78971  -0.00079  -0.00232  -0.01187  -0.01429  -1.80400
   D72        0.79505   0.00078   0.05039   0.02613   0.07584   0.87089
   D73        1.37367   0.00121   0.01925   0.05805   0.07791   1.45159
   D74        2.48178  -0.00028  -0.00130  -0.00495  -0.00645   2.47532
   D75       -1.21664   0.00130   0.05140   0.03304   0.08367  -1.13297
         Item               Value     Threshold  Converged?
 Maximum Force            0.045691     0.000450     NO 
 RMS     Force            0.004390     0.000300     NO 
 Maximum Displacement     1.123299     0.001800     NO 
 RMS     Displacement     0.204927     0.001200     NO 
 Predicted change in Energy=-1.041051D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 11:38:55 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.947195    1.151231    2.373570
      2          6           0       -2.283854    1.019604    1.009594
      3          1           0       -3.911136    0.656746    2.379153
      4          1           0       -3.095619    2.202425    2.597299
      5          1           0       -2.327273    0.713747    3.151055
      6          6           0       -2.074913   -0.413048    0.574847
      7          7           0       -0.985898    1.703165    0.930077
      8          1           0       -2.930706    1.455931    0.251360
      9          1           0       -1.130762    2.660484    0.647113
     10          1           0       -0.536858    1.729027    1.835524
     11          8           0       -3.127681   -1.173173    0.725965
     12          1           0       -2.951043   -2.061750    0.399247
     13          8           0       -1.030560   -0.808780    0.095501
     14          1           0        3.394186   -1.127606   -1.229196
     15          8           0        1.735484    0.471551    0.928501
     16          1           0        2.605057   -3.029270    0.180422
     17          6           0        2.419652   -1.089069   -0.753193
     18          6           0        2.556372   -0.354358    0.556499
     19          6           0        1.926889   -2.511386   -0.487621
     20          8           0        3.587690   -0.696321    1.269437
     21          1           0        1.890504   -3.054556   -1.426228
     22          1           0        3.599153   -0.227871    2.111450
     23          1           0        1.925221    0.295467   -2.196374
     24          7           0        1.453695   -0.335729   -1.563899
     25          1           0        0.911946   -0.960404   -2.143192
     26          1           0        0.933662   -2.500107   -0.050391
     27         29           0        0.224327    0.821892   -0.404916
     28         17           0       -0.663131    1.864670   -2.125013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522426   0.000000
     3  H    1.083388   2.157639   0.000000
     4  H    1.084940   2.139822   1.761187   0.000000
     5  H    1.086360   2.163629   1.762869   1.764416   0.000000
     6  C    2.538356   1.511672   2.787776   3.460181   2.823154
     7  N    2.496996   1.469104   3.428094   2.734924   2.776864
     8  H    2.144036   1.087988   2.475367   2.467363   3.053392
     9  H    2.925394   2.038014   3.839975   2.806013   3.389860
    10  H    2.536350   2.058503   3.582049   2.711396   2.442745
    11  O    2.854826   2.366592   2.587554   3.859739   3.175245
    12  H    3.771102   3.211294   3.497431   4.799534   3.957894
    13  O    3.564370   2.397769   3.957342   4.426152   3.651844
    14  H    7.641083   6.470149   8.340974   8.237035   7.437222
    15  O    4.947491   4.057340   5.832924   5.396329   4.637283
    16  H    7.287934   6.401745   7.802686   8.106148   6.867511
    17  C    6.602927   5.447649   7.275874   7.244166   6.405200
    18  C    5.988139   5.051817   6.795077   6.530468   5.632278
    19  C    6.734826   5.695603   7.234501   7.547340   6.460599
    20  O    6.880210   6.122658   7.700303   7.404902   6.365184
    21  H    7.451875   6.321176   7.868527   8.287705   7.276075
    22  H    6.695170   6.113922   7.566945   7.138793   6.090152
    23  H    6.734773   5.340310   7.424894   7.198933   6.844974
    24  N    6.089544   4.735933   6.731573   6.667387   6.134159
    25  H    6.305007   4.906488   6.806534   6.966802   6.428404
    26  H    5.853964   4.885113   6.272198   6.734922   5.586752
    27  Cu   4.229303   2.886329   4.988023   4.684145   4.378046
    28  Cl   5.095409   3.628586   5.682968   5.322716   5.650742
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.406345   0.000000
     8  H    2.080891   2.074622   0.000000
     9  H    3.216091   1.008719   2.201673   0.000000
    10  H    2.922910   1.011009   2.883516   1.622546   0.000000
    11  O    1.307267   3.591965   2.678850   4.323289   4.045522
    12  H    1.875276   4.279972   3.520847   5.066987   4.718174
    13  O    1.215339   2.647334   2.960365   3.514272   3.116389
    14  H    5.803121   5.644543   6.990778   6.192360   5.745082
    15  O    3.927685   2.987105   4.816726   3.617454   2.750903
    16  H    5.376086   5.987727   7.125077   6.822568   5.937371
    17  C    4.735167   4.714630   6.009366   5.350275   4.835707
    18  C    4.631693   4.113471   5.786042   4.763659   3.942647
    19  C    4.641797   5.315697   6.315214   6.114335   5.426615
    20  O    5.712072   5.175945   6.939608   5.824021   4.818159
    21  H    5.167823   6.038359   6.811964   6.788849   6.278039
    22  H    5.881366   5.113437   6.995297   5.732275   4.583903
    23  H    4.917594   4.497881   5.560405   4.797683   4.936915
    24  N    4.126897   4.040869   5.072295   4.532691   4.447650
    25  H    4.075372   4.487917   5.132108   5.006924   5.016199
    26  H    3.714600   4.723718   5.538467   5.601790   4.858463
    27  Cu   2.787744   2.005865   3.284347   2.514648   2.534140
    28  Cl   3.803994   3.076335   3.310002   2.921759   3.964870
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963076   0.000000
    13  O    2.219951   2.313105   0.000000
    14  H    6.808780   6.617129   4.629779   0.000000
    15  O    5.137753   5.353621   3.159768   3.156621   0.000000
    16  H    6.050372   5.643955   4.260926   2.495210   3.683955
    17  C    5.741766   5.578404   3.564099   1.085257   2.394100
    18  C    5.745228   5.768149   3.644873   2.118620   1.222444
    19  C    5.367708   4.978246   3.461994   2.148893   3.307560
    20  O    6.754181   6.736220   4.766446   2.542954   2.216040
    21  H    5.775268   5.268643   3.986450   2.452146   4.242902
    22  H    6.932782   7.014259   5.082888   3.465754   2.315561
    23  H    6.019036   6.005970   3.899833   2.262395   3.135578
    24  N    5.189778   5.121992   3.024716   2.122405   2.634989
    25  H    4.959427   4.753909   2.967838   2.650445   3.487694
    26  H    4.342578   3.935132   2.596158   3.054099   3.229845
    27  Cu   4.061420   4.364063   2.117604   3.811560   2.045565
    28  Cl   4.840513   5.198385   3.494713   5.120354   4.125298
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.161109   0.000000
    18  C    2.701658   1.507908   0.000000
    19  C    1.083696   1.528506   2.477742   0.000000
    20  O    2.755752   2.368459   1.299552   3.023239   0.000000
    21  H    1.758565   2.143855   3.415503   1.085053   3.963373
    22  H    3.544705   3.215442   1.876503   3.842666   0.963620
    23  H    4.143092   2.060139   2.898091   3.286071   3.969798
    24  N    3.409318   1.468958   2.390048   2.473008   3.565355
    25  H    3.542034   2.054708   3.218658   2.485270   4.344580
    26  H    1.768290   2.166362   2.757851   1.085264   3.469792
    27  Cu   4.565297   2.931300   2.783221   3.743835   4.052239
    28  Cl   6.320342   4.484419   4.741286   5.342202   6.012524
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.839917   0.000000
    23  H    3.437585   4.651159   0.000000
    24  N    2.757132   4.257090   1.010332   0.000000
    25  H    2.420141   5.085239   1.614549   1.009599   0.000000
    26  H    1.765188   4.116000   3.661102   2.691778   2.598263
    27  Cu   4.341206   4.338612   2.525765   2.048090   2.582828
    28  Cl   5.586424   6.363443   3.027715   3.104442   3.234539
                   26         27         28
    26  H    0.000000
    27  Cu   3.415335   0.000000
    28  Cl   5.089703   2.198568   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.03D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.481300   -1.477312   -1.054890
      2          6           0        2.584710   -0.442168   -0.389771
      3          1           0        4.235859   -1.830826   -0.362504
      4          1           0        3.977555   -1.023877   -1.906490
      5          1           0        2.901611   -2.328046   -1.401861
      6          6           0        1.879770   -0.956866    0.844449
      7          7           0        1.561662    0.101700   -1.293014
      8          1           0        3.192606    0.391237   -0.043914
      9          1           0        1.938841    0.900062   -1.780732
     10          1           0        1.304611   -0.577779   -1.996130
     11          8           0        2.662142   -1.591583    1.677500
     12          1           0        2.170989   -1.863180    2.460135
     13          8           0        0.698419   -0.764224    1.055042
     14          1           0       -3.773570    0.316561    0.537288
     15          8           0       -1.362545   -0.507154   -1.326233
     16          1           0       -3.367479   -1.995867    1.382179
     17          6           0       -2.766493   -0.086803    0.566899
     18          6           0       -2.446339   -0.672167   -0.785371
     19          6           0       -2.689977   -1.186033    1.626223
     20          8           0       -3.393783   -1.392886   -1.306667
     21          1           0       -2.982193   -0.773505    2.586312
     22          1           0       -3.117495   -1.775462   -2.146824
     23          1           0       -2.132064    1.873214    0.564148
     24          7           0       -1.772470    0.964556    0.820671
     25          1           0       -1.553832    1.017104    1.804910
     26          1           0       -1.680321   -1.576153    1.704964
     27         29           0       -0.069715    0.686329   -0.282909
     28         17           0        0.781799    2.638474    0.262759
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6968179      0.3784114      0.3294796
 Leave Link  202 at Mon Aug  2 11:38:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1602.4870128112 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2119
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.39D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    287.851 Ang**2
 GePol: Cavity volume                                =    302.053 Ang**3
 Leave Link  301 at Mon Aug  2 11:38:55 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 11:38:56 2021, MaxMem=  4294967296 cpu:        13.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 11:38:56 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999493    0.004848    0.024010    0.020363 Ang=   3.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05730421056    
 Leave Link  401 at Mon Aug  2 11:38:59 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13470483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2097.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.31D-15 for   2116   1011.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2097.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.82D-11 for   1704   1643.
 E= -2747.50336484393    
 DIIS: error= 1.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.50336484393     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 1.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-01 BMatP= 5.89D-01
 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.67D-02 MaxDP=1.36D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.75D-02    CP:  1.43D+00
 E= -2745.05342713856     Delta-E=        2.449937705375 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.48D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.50336484393     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 5.48D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 5.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.284D-01
 Coeff:      0.972D+00 0.284D-01
 Gap=    -0.043 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 RMSDP=1.42D-01 MaxDP=2.19D+01 DE= 2.45D+00 OVMax= 4.67D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.15D-02    CP:  9.61D-01  3.34D-03
 E= -2747.58522111576     Delta-E=       -2.531793977202 Rises=F Damp=F
 DIIS: error= 4.48D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58522111576     IErMin= 3 ErrMin= 4.48D-03
 ErrMax= 4.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-02 BMatP= 5.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-02 0.486D-01 0.947D+00
 Coeff:      0.463D-02 0.486D-01 0.947D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.34D-03 MaxDP=4.52D-01 DE=-2.53D+00 OVMax= 2.16D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.02D-03    CP:  9.65D-01  4.33D-02  1.01D+00
 E= -2747.59418856941     Delta-E=       -0.008967453647 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59418856941     IErMin= 4 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.86D-03 BMatP= 7.97D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-01 0.167D-01 0.321D+00 0.680D+00
 Coeff:     -0.178D-01 0.167D-01 0.321D+00 0.680D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.01D-03 MaxDP=2.13D-01 DE=-8.97D-03 OVMax= 1.59D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  9.47D-01  4.65D-02  1.00D+00  1.14D+00
 E= -2747.59572998028     Delta-E=       -0.001541410873 Rises=F Damp=F
 DIIS: error= 8.09D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59572998028     IErMin= 5 ErrMin= 8.09D-04
 ErrMax= 8.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-03 BMatP= 9.86D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-02 0.120D-03 0.172D-01 0.357D+00 0.631D+00
 Coeff:     -0.578D-02 0.120D-03 0.172D-01 0.357D+00 0.631D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.51D-04 MaxDP=3.97D-02 DE=-1.54D-03 OVMax= 6.51D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.73D-04    CP:  9.47D-01  4.67D-02  1.00D+00  1.22D+00  1.11D+00
 E= -2747.59638253158     Delta-E=       -0.000652551305 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59638253158     IErMin= 6 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-04 BMatP= 3.19D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-02-0.892D-03 0.123D-01 0.680D-01 0.163D+00 0.760D+00
 Coeff:     -0.217D-02-0.892D-03 0.123D-01 0.680D-01 0.163D+00 0.760D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.13D-04 MaxDP=4.85D-02 DE=-6.53D-04 OVMax= 3.55D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  9.50D-01  4.50D-02  1.01D+00  1.16D+00  1.06D+00
                    CP:  1.16D+00
 E= -2747.59647542905     Delta-E=       -0.000092897464 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59647542905     IErMin= 7 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.99D-05 BMatP= 2.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-03-0.353D-03 0.109D-01-0.563D-01-0.105D+00 0.165D+00
 Coeff-Com:  0.987D+00
 Coeff:     -0.332D-03-0.353D-03 0.109D-01-0.563D-01-0.105D+00 0.165D+00
 Coeff:      0.987D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=3.92D-02 DE=-9.29D-05 OVMax= 4.45D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.49D-01  4.37D-02  1.01D+00  1.13D+00  1.13D+00
                    CP:  1.49D+00  1.69D+00
 E= -2747.59655362788     Delta-E=       -0.000078198835 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59655362788     IErMin= 8 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-05 BMatP= 6.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-03 0.116D-03-0.730D-03-0.238D-01-0.526D-01-0.160D+00
 Coeff-Com:  0.168D+00 0.107D+01
 Coeff:      0.406D-03 0.116D-03-0.730D-03-0.238D-01-0.526D-01-0.160D+00
 Coeff:      0.168D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=4.68D-02 DE=-7.82D-05 OVMax= 4.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.55D-05    CP:  9.47D-01  4.31D-02  1.01D+00  1.13D+00  1.21D+00
                    CP:  1.74D+00  2.12D+00  2.05D+00
 E= -2747.59661769308     Delta-E=       -0.000064065199 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59661769308     IErMin= 9 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-05 BMatP= 3.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-03 0.168D-03-0.707D-02 0.264D-01 0.537D-01-0.974D-01
 Coeff-Com: -0.511D+00 0.551D-01 0.148D+01
 Coeff:      0.321D-03 0.168D-03-0.707D-02 0.264D-01 0.537D-01-0.974D-01
 Coeff:     -0.511D+00 0.551D-01 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=5.02D-02 DE=-6.41D-05 OVMax= 6.71D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.53D-05    CP:  9.45D-01  4.30D-02  1.01D+00  1.13D+00  1.30D+00
                    CP:  1.97D+00  2.62D+00  3.00D+00  2.33D+00
 E= -2747.59669380975     Delta-E=       -0.000076116664 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59669380975     IErMin=10 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-05 BMatP= 2.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.164D-04 0.145D-02 0.170D-01 0.427D-01 0.148D+00
 Coeff-Com: -0.198D+00-0.124D+01 0.240D+00 0.199D+01
 Coeff:     -0.215D-03-0.164D-04 0.145D-02 0.170D-01 0.427D-01 0.148D+00
 Coeff:     -0.198D+00-0.124D+01 0.240D+00 0.199D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=5.34D-04 MaxDP=9.48D-02 DE=-7.61D-05 OVMax= 1.20D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.16D-04    CP:  9.41D-01  4.24D-02  1.01D+00  1.12D+00  1.46D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59678358965     Delta-E=       -0.000089779903 Rises=F Damp=F
 DIIS: error= 5.96D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59678358965     IErMin=11 ErrMin= 5.96D-05
 ErrMax= 5.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-03-0.935D-04 0.200D-02 0.335D-03 0.853D-02 0.141D+00
 Coeff-Com:  0.144D+00-0.750D+00-0.636D+00 0.121D+01 0.880D+00
 Coeff:     -0.293D-03-0.935D-04 0.200D-02 0.335D-03 0.853D-02 0.141D+00
 Coeff:      0.144D+00-0.750D+00-0.636D+00 0.121D+01 0.880D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.14D-04 MaxDP=4.96D-02 DE=-8.98D-05 OVMax= 6.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  9.39D-01  4.22D-02  1.01D+00  1.13D+00  1.54D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2747.59680611147     Delta-E=       -0.000022521817 Rises=F Damp=F
 DIIS: error= 2.14D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59680611147     IErMin=12 ErrMin= 2.14D-05
 ErrMax= 2.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-06 BMatP= 7.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-04-0.187D-04-0.160D-02-0.343D-02-0.490D-02 0.774D-02
 Coeff-Com:  0.153D+00 0.238D+00-0.410D+00-0.361D+00 0.293D+00 0.109D+01
 Coeff:     -0.542D-04-0.187D-04-0.160D-02-0.343D-02-0.490D-02 0.774D-02
 Coeff:      0.153D+00 0.238D+00-0.410D+00-0.361D+00 0.293D+00 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=1.85D-02 DE=-2.25D-05 OVMax= 3.02D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.96D-05    CP:  9.37D-01  4.22D-02  1.00D+00  1.14D+00  1.57D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  1.63D+00
 E= -2747.59681093460     Delta-E=       -0.000004823130 Rises=F Damp=F
 DIIS: error= 6.75D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59681093460     IErMin=13 ErrMin= 6.75D-06
 ErrMax= 6.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-07 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.593D-04 0.162D-04-0.135D-02-0.953D-03-0.204D-02-0.175D-01
 Coeff-Com:  0.146D-01 0.163D+00-0.437D-02-0.255D+00-0.963D-01 0.239D+00
 Coeff-Com:  0.961D+00
 Coeff:      0.593D-04 0.162D-04-0.135D-02-0.953D-03-0.204D-02-0.175D-01
 Coeff:      0.146D-01 0.163D+00-0.437D-02-0.255D+00-0.963D-01 0.239D+00
 Coeff:      0.961D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.73D-05 MaxDP=2.46D-03 DE=-4.82D-06 OVMax= 8.52D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.12D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.58D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.82D+00  1.34D+00
 E= -2747.59681136763     Delta-E=       -0.000000433031 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59681136763     IErMin=14 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.06D-08 BMatP= 2.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04 0.475D-05-0.208D-03 0.142D-04 0.946D-04 0.556D-04
 Coeff-Com: -0.125D-01-0.203D-01 0.354D-01 0.279D-01-0.424D-01-0.966D-01
 Coeff-Com:  0.205D+00 0.903D+00
 Coeff:      0.253D-04 0.475D-05-0.208D-03 0.142D-04 0.946D-04 0.556D-04
 Coeff:     -0.125D-01-0.203D-01 0.354D-01 0.279D-01-0.424D-01-0.966D-01
 Coeff:      0.205D+00 0.903D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.59D-03 DE=-4.33D-07 OVMax= 1.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.97D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.58D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.86D+00  1.44D+00  1.15D+00
 E= -2747.59681144145     Delta-E=       -0.000000073823 Rises=F Damp=F
 DIIS: error= 3.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59681144145     IErMin=15 ErrMin= 3.63D-06
 ErrMax= 3.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-08 BMatP= 6.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-05-0.162D-05 0.348D-03 0.116D-03 0.116D-03 0.303D-02
 Coeff-Com: -0.559D-02-0.361D-01 0.109D-01 0.546D-01 0.117D-01-0.678D-01
 Coeff-Com: -0.189D+00 0.152D+00 0.107D+01
 Coeff:     -0.680D-05-0.162D-05 0.348D-03 0.116D-03 0.116D-03 0.303D-02
 Coeff:     -0.559D-02-0.361D-01 0.109D-01 0.546D-01 0.117D-01-0.678D-01
 Coeff:     -0.189D+00 0.152D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=7.47D-06 MaxDP=8.05D-04 DE=-7.38D-08 OVMax= 1.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.58D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.88D+00  1.49D+00  1.27D+00  1.58D+00
 E= -2747.59681149708     Delta-E=       -0.000000055631 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59681149708     IErMin=16 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-08 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.214D-05 0.191D-03 0.474D-04-0.102D-03-0.152D-02
 Coeff-Com:  0.383D-02 0.158D-01-0.653D-02-0.258D-01 0.129D-01 0.439D-01
 Coeff-Com: -0.993D-01-0.412D+00 0.711D-01 0.140D+01
 Coeff:     -0.149D-04-0.214D-05 0.191D-03 0.474D-04-0.102D-03-0.152D-02
 Coeff:      0.383D-02 0.158D-01-0.653D-02-0.258D-01 0.129D-01 0.439D-01
 Coeff:     -0.993D-01-0.412D+00 0.711D-01 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.15D-06 MaxDP=4.38D-04 DE=-5.56D-08 OVMax= 2.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.58D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.91D+00  1.49D+00  1.40D+00  1.82D+00
                    CP:  1.91D+00
 E= -2747.59681155455     Delta-E=       -0.000000057472 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59681155455     IErMin=17 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-08 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-05-0.446D-06-0.346D-03-0.298D-04 0.927D-04-0.345D-02
 Coeff-Com:  0.647D-02 0.412D-01-0.110D-01-0.664D-01-0.787D-02 0.844D-01
 Coeff-Com:  0.164D+00-0.265D+00-0.105D+01 0.338D+00 0.177D+01
 Coeff:      0.156D-05-0.446D-06-0.346D-03-0.298D-04 0.927D-04-0.345D-02
 Coeff:      0.647D-02 0.412D-01-0.110D-01-0.664D-01-0.787D-02 0.844D-01
 Coeff:      0.164D+00-0.265D+00-0.105D+01 0.338D+00 0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.64D-03 DE=-5.75D-08 OVMax= 3.44D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.40D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.59D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.94D+00  1.45D+00  1.40D+00  2.05D+00
                    CP:  3.00D+00  2.46D+00
 E= -2747.59681161347     Delta-E=       -0.000000058918 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59681161347     IErMin=18 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.705D-05 0.114D-05-0.197D-03-0.739D-04 0.431D-04 0.217D-03
 Coeff-Com:  0.114D-02 0.220D-02-0.366D-02-0.433D-02-0.466D-02 0.827D-02
 Coeff-Com:  0.971D-01 0.116D+00-0.333D+00-0.596D+00 0.505D+00 0.121D+01
 Coeff:      0.705D-05 0.114D-05-0.197D-03-0.739D-04 0.431D-04 0.217D-03
 Coeff:      0.114D-02 0.220D-02-0.366D-02-0.433D-02-0.466D-02 0.827D-02
 Coeff:      0.971D-01 0.116D+00-0.333D+00-0.596D+00 0.505D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.68D-06 MaxDP=1.51D-03 DE=-5.89D-08 OVMax= 2.06D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.59D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.95D+00  1.40D+00  1.32D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -2747.59681162952     Delta-E=       -0.000000016054 Rises=F Damp=F
 DIIS: error= 5.00D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59681162952     IErMin=19 ErrMin= 5.00D-07
 ErrMax= 5.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-10 BMatP= 3.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-06 0.215D-06 0.113D-03 0.322D-05-0.508D-04 0.871D-03
 Coeff-Com: -0.239D-02-0.118D-01 0.454D-02 0.189D-01 0.145D-02-0.261D-01
 Coeff-Com: -0.455D-01 0.911D-01 0.307D+00-0.144D+00-0.510D+00 0.697D-01
 Coeff-Com:  0.125D+01
 Coeff:     -0.120D-06 0.215D-06 0.113D-03 0.322D-05-0.508D-04 0.871D-03
 Coeff:     -0.239D-02-0.118D-01 0.454D-02 0.189D-01 0.145D-02-0.261D-01
 Coeff:     -0.455D-01 0.911D-01 0.307D+00-0.144D+00-0.510D+00 0.697D-01
 Coeff:      0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=4.43D-04 DE=-1.61D-08 OVMax= 7.26D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.59D-07    CP:  9.37D-01  4.23D-02  1.00D+00  1.15D+00  1.59D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.96D+00  1.38D+00  1.30D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  2.39D+00  1.60D+00
 E= -2747.59681163175     Delta-E=       -0.000000002226 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163175     IErMin=20 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-10 BMatP= 7.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05-0.217D-06 0.377D-04 0.331D-04 0.163D-04-0.624D-04
 Coeff-Com: -0.425D-03-0.425D-03 0.134D-02 0.103D-02-0.967D-04-0.304D-02
 Coeff-Com: -0.181D-01-0.177D-01 0.554D-01 0.106D+00-0.765D-01-0.212D+00
 Coeff-Com: -0.651D-01 0.123D+01
 Coeff:     -0.117D-05-0.217D-06 0.377D-04 0.331D-04 0.163D-04-0.624D-04
 Coeff:     -0.425D-03-0.425D-03 0.134D-02 0.103D-02-0.967D-04-0.304D-02
 Coeff:     -0.181D-01-0.177D-01 0.554D-01 0.106D+00-0.765D-01-0.212D+00
 Coeff:     -0.651D-01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.70D-07 MaxDP=9.65D-05 DE=-2.23D-09 OVMax= 1.37D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59681163271     Delta-E=       -0.000000000963 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163271     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-06-0.282D-04 0.109D-05 0.176D-04-0.145D-03 0.742D-03
 Coeff-Com:  0.266D-02-0.144D-02-0.445D-02-0.785D-04 0.688D-02 0.112D-01
 Coeff-Com: -0.261D-01-0.802D-01 0.460D-01 0.134D+00-0.365D-01-0.345D+00
 Coeff-Com:  0.908D-01 0.120D+01
 Coeff:     -0.216D-06-0.282D-04 0.109D-05 0.176D-04-0.145D-03 0.742D-03
 Coeff:      0.266D-02-0.144D-02-0.445D-02-0.785D-04 0.688D-02 0.112D-01
 Coeff:     -0.261D-01-0.802D-01 0.460D-01 0.134D+00-0.365D-01-0.345D+00
 Coeff:      0.908D-01 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=2.98D-05 DE=-9.63D-10 OVMax= 8.94D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.00D+00
 E= -2747.59681163284     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163284     IErMin=20 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-11 BMatP= 6.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04-0.125D-04 0.146D-05-0.539D-04 0.511D-03 0.147D-02
 Coeff-Com: -0.113D-02-0.261D-02 0.153D-03 0.454D-02 0.102D-01-0.823D-02
 Coeff-Com: -0.502D-01-0.864D-02 0.768D-01 0.458D-01-0.105D+00-0.351D+00
 Coeff-Com:  0.381D+00 0.101D+01
 Coeff:     -0.256D-04-0.125D-04 0.146D-05-0.539D-04 0.511D-03 0.147D-02
 Coeff:     -0.113D-02-0.261D-02 0.153D-03 0.454D-02 0.102D-01-0.823D-02
 Coeff:     -0.502D-01-0.864D-02 0.768D-01 0.458D-01-0.105D+00-0.351D+00
 Coeff:      0.381D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.99D-05 DE=-1.25D-10 OVMax= 6.45D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.38D-08    CP:  1.00D+00  1.49D+00
 E= -2747.59681163295     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163295     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 3.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-05-0.621D-06-0.110D-04-0.211D-03-0.301D-03 0.422D-03
 Coeff-Com:  0.505D-03-0.204D-03-0.121D-02 0.981D-04 0.965D-02 0.134D-01
 Coeff-Com: -0.258D-01-0.273D-01 0.325D-01 0.115D+00-0.770D-01-0.519D+00
 Coeff-Com: -0.128D-01 0.149D+01
 Coeff:     -0.195D-05-0.621D-06-0.110D-04-0.211D-03-0.301D-03 0.422D-03
 Coeff:      0.505D-03-0.204D-03-0.121D-02 0.981D-04 0.965D-02 0.134D-01
 Coeff:     -0.258D-01-0.273D-01 0.325D-01 0.115D+00-0.770D-01-0.519D+00
 Coeff:     -0.128D-01 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=4.72D-05 DE=-1.11D-10 OVMax= 7.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.07D-08    CP:  1.00D+00  2.09D+00  2.87D+00
 E= -2747.59681163307     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 8.33D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163307     IErMin=20 ErrMin= 8.33D-08
 ErrMax= 8.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-11 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-05-0.783D-04-0.308D-04 0.448D-03 0.216D-03-0.561D-03
 Coeff-Com: -0.390D-03 0.361D-04 0.256D-03-0.664D-03-0.371D-02 0.759D-02
 Coeff-Com:  0.677D-02-0.179D-01-0.362D-01 0.165D+00 0.441D-01-0.504D+00
 Coeff-Com: -0.482D+00 0.182D+01
 Coeff:     -0.566D-05-0.783D-04-0.308D-04 0.448D-03 0.216D-03-0.561D-03
 Coeff:     -0.390D-03 0.361D-04 0.256D-03-0.664D-03-0.371D-02 0.759D-02
 Coeff:      0.677D-02-0.179D-01-0.362D-01 0.165D+00 0.441D-01-0.504D+00
 Coeff:     -0.482D+00 0.182D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=4.92D-05 DE=-1.20D-10 OVMax= 7.60D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.44D-08    CP:  1.00D+00  2.68D+00  3.00D+00  1.96D+00
 E= -2747.59681163317     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 4.84D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59681163317     IErMin=20 ErrMin= 4.84D-08
 ErrMax= 4.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-04 0.167D-03 0.138D-03-0.350D-03-0.239D-03 0.156D-03
 Coeff-Com:  0.794D-03-0.360D-04-0.606D-02-0.100D-01 0.173D-01 0.201D-01
 Coeff-Com: -0.244D-01-0.869D-01 0.100D+00 0.377D+00-0.154D+00-0.128D+01
 Coeff-Com:  0.709D+00 0.134D+01
 Coeff:      0.214D-04 0.167D-03 0.138D-03-0.350D-03-0.239D-03 0.156D-03
 Coeff:      0.794D-03-0.360D-04-0.606D-02-0.100D-01 0.173D-01 0.201D-01
 Coeff:     -0.244D-01-0.869D-01 0.100D+00 0.377D+00-0.154D+00-0.128D+01
 Coeff:      0.709D+00 0.134D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=5.08D-05 DE=-9.73D-11 OVMax= 7.08D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.77D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.99D+00  2.17D+00
 E= -2747.59681163303     Delta-E=        0.000000000140 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59681163317     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.38D-13 BMatP= 4.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-05-0.292D-04-0.545D-05 0.254D-04 0.788D-04 0.163D-04
 Coeff-Com: -0.257D-03-0.132D-03 0.290D-02-0.114D-02-0.559D-02 0.344D-02
 Coeff-Com:  0.208D-01-0.399D-01-0.717D-01 0.139D+00 0.299D+00-0.577D+00
 Coeff-Com: -0.175D+00 0.141D+01
 Coeff:     -0.460D-05-0.292D-04-0.545D-05 0.254D-04 0.788D-04 0.163D-04
 Coeff:     -0.257D-03-0.132D-03 0.290D-02-0.114D-02-0.559D-02 0.344D-02
 Coeff:      0.208D-01-0.399D-01-0.717D-01 0.139D+00 0.299D+00-0.577D+00
 Coeff:     -0.175D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.75D-08 MaxDP=1.65D-05 DE= 1.40D-10 OVMax= 2.58D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.84D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.58D+00
 E= -2747.59681163313     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 4.33D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59681163317     IErMin=20 ErrMin= 4.33D-09
 ErrMax= 4.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-13 BMatP= 8.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04-0.121D-05 0.136D-04 0.205D-04-0.442D-05 0.205D-03
 Coeff-Com:  0.843D-03 0.945D-03-0.366D-02-0.255D-02 0.653D-02 0.165D-01
 Coeff-Com: -0.361D-01-0.692D-01 0.764D-01 0.292D+00-0.284D+00-0.294D+00
 Coeff-Com:  0.313D+00 0.983D+00
 Coeff:     -0.230D-04-0.121D-05 0.136D-04 0.205D-04-0.442D-05 0.205D-03
 Coeff:      0.843D-03 0.945D-03-0.366D-02-0.255D-02 0.653D-02 0.165D-01
 Coeff:     -0.361D-01-0.692D-01 0.764D-01 0.292D+00-0.284D+00-0.294D+00
 Coeff:      0.313D+00 0.983D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.97D-06 DE=-1.03D-10 OVMax= 7.03D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.83D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.75D+00  1.16D+00
 E= -2747.59681163316     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.56D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59681163317     IErMin=20 ErrMin= 2.56D-09
 ErrMax= 2.56D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-14 BMatP= 1.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.527D-05-0.325D-05-0.104D-04-0.119D-04 0.679D-04 0.269D-03
 Coeff-Com: -0.976D-04-0.848D-03 0.973D-04 0.131D-02 0.153D-02-0.449D-02
 Coeff-Com: -0.881D-02 0.531D-03 0.433D-01 0.402D-03-0.610D-01-0.118D+00
 Coeff-Com:  0.300D+00 0.845D+00
 Coeff:      0.527D-05-0.325D-05-0.104D-04-0.119D-04 0.679D-04 0.269D-03
 Coeff:     -0.976D-04-0.848D-03 0.973D-04 0.131D-02 0.153D-02-0.449D-02
 Coeff:     -0.881D-02 0.531D-03 0.433D-01 0.402D-03-0.610D-01-0.118D+00
 Coeff:      0.300D+00 0.845D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=5.44D-09 MaxDP=8.53D-07 DE=-3.46D-11 OVMax= 1.12D-07

 Error on total polarization charges =  0.01391
 SCF Done:  E(UBHandHLYP) =  -2747.59681163     A.U. after   28 cycles
            NFock= 28  Conv=0.54D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739397175520D+03 PE=-9.712597477096D+03 EE= 2.623116477132D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 11:43:23 2021, MaxMem=  4294967296 cpu:      4180.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16075081D+03


 **** Warning!!: The largest beta MO coefficient is  0.15369325D+03

 Leave Link  801 at Mon Aug  2 11:43:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 11:43:25 2021, MaxMem=  4294967296 cpu:        24.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 11:43:26 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 11:47:56 2021, MaxMem=  4294967296 cpu:      4281.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.24D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+01 4.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.50D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 5.43D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-05 6.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-07 3.30D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-09 4.14D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-11 3.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-13 2.36D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.00D-15 4.87D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.50D-15 3.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 12:06:12 2021, MaxMem=  4294967296 cpu:     17526.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Aug  2 12:06:23 2021, MaxMem=  4294967296 cpu:       157.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 12:06:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 12:10:01 2021, MaxMem=  4294967296 cpu:      3476.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.36285935D+00-2.98341439D+00-6.97550400D-01
 Polarizability= 1.69883517D+02 3.76554151D+00 1.49003834D+02
                -4.81472370D+00 1.93181458D+00 1.44927199D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000150727   -0.000347958   -0.000060189
      2        6          -0.000213271   -0.000473178   -0.000076214
      3        1          -0.000065067    0.000073081   -0.000059579
      4        1          -0.000071190   -0.000339284   -0.000005653
      5        1          -0.000178518   -0.000134408    0.000087603
      6        6          -0.002284577   -0.001032418    0.001864327
      7        7           0.000452364    0.004084894    0.001883770
      8        1           0.000254544   -0.000464512    0.000053804
      9        1           0.000456876    0.001131273    0.001479927
     10        1          -0.000620097   -0.000222136    0.000808482
     11        8           0.001094646    0.000099816    0.000193506
     12        1          -0.000108644   -0.000009074   -0.000012125
     13        8          -0.007995190   -0.008873858    0.003026830
     14        1          -0.000019051    0.000518021    0.000066341
     15        8           0.004143096   -0.000794504    0.003170254
     16        1           0.000111115   -0.000007152   -0.000080586
     17        6          -0.000610661   -0.000224142    0.001108682
     18        6          -0.001614807    0.000823326    0.000208601
     19        6           0.000293003   -0.000370332   -0.000586296
     20        8           0.000499627   -0.000399441    0.000165989
     21        1           0.000078817   -0.000054943    0.000052626
     22        1          -0.000102379    0.000082079   -0.000023354
     23        1           0.000377886   -0.000678016   -0.000146808
     24        7           0.002468427    0.001067302    0.000330163
     25        1          -0.000459646    0.000520996    0.000187385
     26        1           0.000264099    0.000047083    0.000216484
     27       29           0.010647998   -0.003275220    0.000038834
     28       17          -0.006648676    0.009252705   -0.013892805
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013892805 RMS     0.002842373
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 12:10:01 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.032103164 RMS     0.005271313
 Search for a local minimum.
 Step number   4 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52713D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.43D-03 DEPred=-1.04D-02 R= 8.10D-01
 TightC=F SS=  1.41D+00  RLast= 6.58D-01 DXNew= 8.4853D-01 1.9729D+00
 Trust test= 8.10D-01 RLast= 6.58D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00047   0.00037   0.00044   0.00269   0.00290
     Eigenvalues ---    0.00299   0.00343   0.00413   0.01354   0.01685
     Eigenvalues ---    0.01948   0.02023   0.02780   0.02861   0.03291
     Eigenvalues ---    0.03631   0.03897   0.04115   0.04516   0.04559
     Eigenvalues ---    0.04611   0.04813   0.04820   0.04911   0.04932
     Eigenvalues ---    0.05271   0.05355   0.05448   0.05808   0.05875
     Eigenvalues ---    0.06104   0.06337   0.08122   0.08733   0.09159
     Eigenvalues ---    0.10849   0.12198   0.12828   0.13302   0.13388
     Eigenvalues ---    0.13849   0.14301   0.15684   0.15910   0.16110
     Eigenvalues ---    0.16239   0.17066   0.18420   0.20689   0.20981
     Eigenvalues ---    0.25333   0.25522   0.26298   0.29223   0.30996
     Eigenvalues ---    0.31027   0.34104   0.34880   0.36015   0.36234
     Eigenvalues ---    0.36389   0.36519   0.36569   0.36602   0.37115
     Eigenvalues ---    0.37129   0.38724   0.47397   0.47739   0.47928
     Eigenvalues ---    0.48279   0.50820   0.51424   0.55134   0.55254
     Eigenvalues ---    0.80913   0.87558   1.36884
 Eigenvalue     1 is  -4.66D-04 should be greater than     0.000000 Eigenvector:
                          D35       D29       D33       D32       D27
   1                   -0.27939  -0.27050  -0.25562  -0.25015  -0.24673
                          D21       D34       D30       D19       D24
   1                    0.22932  -0.22681  -0.22639   0.22605   0.22534
 RFO step:  Lambda=-6.79714112D-03 EMin=-4.66460276D-04
 Quintic linear search produced a step of -0.10873.
 Iteration  1 RMS(Cart)=  0.15277799 RMS(Int)=  0.01766860
 Iteration  2 RMS(Cart)=  0.05437828 RMS(Int)=  0.00073585
 Iteration  3 RMS(Cart)=  0.00138649 RMS(Int)=  0.00028636
 Iteration  4 RMS(Cart)=  0.00000138 RMS(Int)=  0.00028636
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00028636
 ITry= 1 IFail=0 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87697   0.00010   0.00024   0.00129   0.00153   2.87850
    R2        2.04731   0.00002  -0.00013  -0.00057  -0.00070   2.04661
    R3        2.05024  -0.00031  -0.00003  -0.00070  -0.00073   2.04950
    R4        2.05292   0.00002   0.00030  -0.00076  -0.00046   2.05246
    R5        2.85665   0.00654  -0.00050  -0.00073  -0.00123   2.85541
    R6        2.77620   0.01418   0.00211   0.00960   0.01171   2.78792
    R7        2.05600  -0.00038  -0.00007   0.00096   0.00089   2.05689
    R8        2.47038  -0.00083   0.00082   0.00194   0.00277   2.47314
    R9        2.29666  -0.00518  -0.00082  -0.00305  -0.00387   2.29278
   R10        1.90620   0.00059   0.00046  -0.00068  -0.00022   1.90598
   R11        1.91053   0.00044  -0.00050   0.00237   0.00187   1.91240
   R12        3.79054   0.00896  -0.00701   0.04153   0.03452   3.82505
   R13        1.81995  -0.00001  -0.00008  -0.00038  -0.00046   1.81949
   R14        2.05084  -0.00007   0.00011   0.00004   0.00015   2.05099
   R15        2.31009  -0.00112   0.00041  -0.00237  -0.00188   2.30821
   R16        3.86556   0.00412  -0.00849   0.06118   0.05266   3.91822
   R17        2.04789   0.00002   0.00005  -0.00017  -0.00012   2.04777
   R18        2.84953   0.00048  -0.00068   0.00171   0.00113   2.85066
   R19        2.88846   0.00007   0.00011  -0.00127  -0.00116   2.88730
   R20        2.77593   0.00082  -0.00062   0.00553   0.00494   2.78087
   R21        2.45580   0.00048  -0.00027   0.00197   0.00170   2.45750
   R22        2.05045  -0.00002   0.00003  -0.00040  -0.00037   2.05009
   R23        2.05085  -0.00015   0.00020  -0.00016   0.00004   2.05090
   R24        1.82098   0.00001   0.00001   0.00001   0.00003   1.82100
   R25        1.90925  -0.00016  -0.00011  -0.00016  -0.00028   1.90897
   R26        1.90787  -0.00018  -0.00018   0.00053   0.00035   1.90822
   R27        3.87033   0.00014   0.01275  -0.05341  -0.04078   3.82955
   R28        4.15469   0.01794  -0.02319   0.16771   0.14452   4.29921
    A1        1.93139  -0.00014   0.00044  -0.00482  -0.00438   1.92701
    A2        1.90512   0.00014   0.00021   0.00020   0.00041   1.90552
    A3        1.93664   0.00023  -0.00063   0.00663   0.00599   1.94264
    A4        1.89594  -0.00009  -0.00001  -0.00078  -0.00079   1.89515
    A5        1.89677  -0.00008  -0.00007  -0.00358  -0.00364   1.89314
    A6        1.89723  -0.00006   0.00006   0.00232   0.00237   1.89959
    A7        1.98212  -0.01518  -0.00127  -0.00696  -0.00856   1.97356
    A8        1.97492  -0.00980  -0.00292   0.00143  -0.00158   1.97335
    A9        1.90780   0.00574   0.00113  -0.01394  -0.01294   1.89485
   A10        1.87894   0.02606   0.00594   0.03083   0.03679   1.91572
   A11        1.83571  -0.00177  -0.00220  -0.01370  -0.01612   1.81959
   A12        1.87649  -0.00408  -0.00061   0.00181   0.00129   1.87778
   A13        1.98943  -0.00793  -0.00200  -0.01062  -0.01265   1.97678
   A14        2.14218   0.01657   0.00234   0.01650   0.01882   2.16100
   A15        2.15110  -0.00860  -0.00035  -0.00624  -0.00661   2.14449
   A16        1.90698  -0.00823  -0.00638   0.00979   0.00278   1.90976
   A17        1.93460  -0.01106   0.00000  -0.01910  -0.01741   1.91719
   A18        1.94406   0.03210   0.00581   0.07795   0.08383   2.02788
   A19        1.86579   0.00462   0.00175  -0.00918  -0.00843   1.85736
   A20        1.89327  -0.01195  -0.00911  -0.00729  -0.01821   1.87506
   A21        1.91699  -0.00678   0.00674  -0.05525  -0.04826   1.86872
   A22        1.92790   0.00019  -0.00056  -0.00043  -0.00099   1.92691
   A23        1.99701  -0.00092   0.00526  -0.02450  -0.01940   1.97761
   A24        1.89319  -0.00011   0.00011  -0.00623  -0.00604   1.88715
   A25        1.90991  -0.00010   0.00038  -0.00189  -0.00150   1.90842
   A26        1.94619  -0.00044   0.00071  -0.01101  -0.01032   1.93587
   A27        1.90891  -0.00021  -0.00031   0.00666   0.00623   1.91514
   A28        1.86407   0.00045  -0.00092   0.00844   0.00747   1.87154
   A29        1.94025   0.00040  -0.00002   0.00430   0.00429   1.94454
   A30        2.13248   0.00066  -0.00086   0.00730   0.00642   2.13890
   A31        2.14569  -0.00017  -0.00059   0.00078   0.00019   2.14589
   A32        2.00450  -0.00049   0.00146  -0.00795  -0.00649   1.99801
   A33        1.92842  -0.00013   0.00022  -0.00192  -0.00169   1.92673
   A34        1.89126  -0.00006   0.00002  -0.00059  -0.00057   1.89069
   A35        1.90639   0.00000   0.00009  -0.00139  -0.00131   1.90509
   A36        1.90322   0.00012   0.00033   0.00044   0.00077   1.90398
   A37        1.93411  -0.00003  -0.00049   0.00082   0.00032   1.93443
   A38        1.89971   0.00010  -0.00016   0.00268   0.00252   1.90223
   A39        1.94002  -0.00024  -0.00007  -0.00067  -0.00074   1.93928
   A40        1.93798  -0.00043   0.00029  -0.00252  -0.00219   1.93578
   A41        1.93073   0.00055  -0.00133   0.00379   0.00253   1.93326
   A42        1.95225  -0.00020  -0.00107   0.01134   0.01002   1.96227
   A43        1.85229  -0.00008  -0.00033  -0.00318  -0.00354   1.84875
   A44        1.85592   0.00044  -0.00057   0.00624   0.00565   1.86157
   A45        1.93085  -0.00030   0.00311  -0.01656  -0.01330   1.91755
   A46        1.65803  -0.00041   0.00122  -0.01725  -0.01601   1.64202
   A47        2.98084  -0.00058  -0.00578   0.01075   0.00448   2.98532
   A48        1.63963   0.00046   0.00539  -0.00469   0.00012   1.63975
   A49        1.39858   0.00004  -0.00269   0.00959   0.00690   1.40548
   A50        2.66688  -0.00042  -0.01008   0.00521  -0.00501   2.66187
   A51        1.63849   0.00011  -0.00042   0.00381   0.00350   1.64200
    D1       -1.01957   0.00760   0.00258  -0.00351  -0.00102  -1.02059
    D2        3.11473  -0.00767  -0.00208  -0.04075  -0.04275   3.07198
    D3        1.02417  -0.00014  -0.00021  -0.03431  -0.03450   0.98967
    D4       -3.10521   0.00771   0.00219   0.00027   0.00237  -3.10283
    D5        1.02909  -0.00756  -0.00247  -0.03696  -0.03935   0.98974
    D6       -1.06147  -0.00003  -0.00060  -0.03052  -0.03110  -1.09257
    D7        1.08752   0.00756   0.00236  -0.00684  -0.00457   1.08295
    D8       -1.06137  -0.00771  -0.00229  -0.04407  -0.04629  -1.10766
    D9        3.13126  -0.00018  -0.00042  -0.03763  -0.03804   3.09322
   D10        0.82749   0.00017   0.00060  -0.01087  -0.01020   0.81729
   D11       -2.34621   0.00144   0.00034  -0.02334  -0.02299  -2.36920
   D12        3.02816  -0.00329   0.00047   0.00984   0.01041   3.03857
   D13       -0.14555  -0.00202   0.00021  -0.00264  -0.00237  -0.14792
   D14       -1.25783   0.00277   0.00132   0.01907   0.02030  -1.23753
   D15        1.85165   0.00403   0.00106   0.00659   0.00751   1.85916
   D16       -1.54427   0.00271   0.00001  -0.15900  -0.15848  -1.70275
   D17        0.50745  -0.00323  -0.00164  -0.17556  -0.17722   0.33023
   D18        2.64755   0.00280   0.01192  -0.20522  -0.19345   2.45410
   D19        2.53400   0.00944  -0.00075  -0.17456  -0.17497   2.35904
   D20       -1.69746   0.00351  -0.00240  -0.19112  -0.19371  -1.89117
   D21        0.44263   0.00953   0.01116  -0.22078  -0.20994   0.23269
   D22        0.56413   0.00101  -0.00076  -0.17434  -0.17475   0.38938
   D23        2.61585  -0.00493  -0.00241  -0.19089  -0.19350   2.42235
   D24       -1.52724   0.00110   0.01115  -0.22055  -0.20972  -1.73697
   D25        3.09897   0.00086  -0.00029  -0.01094  -0.01115   3.08782
   D26       -0.01032  -0.00093  -0.00009   0.00113   0.00096  -0.00936
   D27       -2.14770  -0.00025  -0.02882   0.31978   0.29135  -1.85634
   D28       -1.14182  -0.00070  -0.02079   0.22406   0.20368  -0.93814
   D29        1.44269   0.00018  -0.02049   0.32174   0.30172   1.74442
   D30        2.03602  -0.00207  -0.01851   0.26439   0.24623   2.28225
   D31        3.04190  -0.00253  -0.01048   0.16867   0.15855  -3.08273
   D32       -0.65677  -0.00164  -0.01018   0.26636   0.25659  -0.40018
   D33        0.00249   0.00295  -0.01876   0.31011   0.29051   0.29300
   D34        1.00837   0.00250  -0.01073   0.21439   0.20284   1.21121
   D35       -2.69030   0.00338  -0.01044   0.31208   0.30088  -2.38942
   D36       -0.04395  -0.00022   0.00224  -0.00455  -0.00219  -0.04614
   D37        3.13399  -0.00025   0.00188  -0.00878  -0.00679   3.12721
   D38        2.84890  -0.00030  -0.00762   0.03429   0.02661   2.87552
   D39       -0.15503   0.00016  -0.00170   0.01646   0.01465  -0.14038
   D40       -1.53646  -0.00041  -0.00128  -0.00859  -0.00955  -1.54601
   D41        2.39958  -0.00017  -0.00036  -0.03025  -0.03055   2.36903
   D42       -0.77564  -0.00015  -0.00006  -0.02620  -0.02621  -0.80184
   D43       -1.80160  -0.00048  -0.00002  -0.03235  -0.03234  -1.83394
   D44        1.30637  -0.00046   0.00028  -0.02829  -0.02800   1.27837
   D45        0.29978   0.00015  -0.00074  -0.01856  -0.01920   0.28058
   D46       -2.87543   0.00017  -0.00044  -0.01450  -0.01486  -2.89029
   D47        1.06891  -0.00005  -0.00052   0.00017  -0.00034   1.06856
   D48       -1.00799   0.00003  -0.00089   0.00177   0.00089  -1.00709
   D49       -3.09874  -0.00016  -0.00060  -0.00232  -0.00291  -3.10165
   D50       -1.00273   0.00027  -0.00070   0.00489   0.00419  -0.99854
   D51       -3.07963   0.00034  -0.00106   0.00650   0.00543  -3.07420
   D52        1.11281   0.00016  -0.00077   0.00240   0.00163   1.11444
   D53       -3.05691  -0.00040   0.00063  -0.01221  -0.01158  -3.06850
   D54        1.14938  -0.00032   0.00026  -0.01060  -0.01034   1.13903
   D55       -0.94137  -0.00051   0.00056  -0.01470  -0.01415  -0.95552
   D56       -0.39015   0.00026  -0.00119   0.04798   0.04679  -0.34336
   D57        1.66174   0.00024  -0.00225   0.04484   0.04262   1.70436
   D58       -2.46043   0.00012   0.00004   0.03434   0.03446  -2.42596
   D59        1.67532   0.00016  -0.00123   0.03948   0.03828   1.71361
   D60       -2.55597   0.00014  -0.00229   0.03635   0.03412  -2.52185
   D61       -0.39495   0.00002   0.00000   0.02585   0.02596  -0.36899
   D62       -2.52667   0.00042  -0.00217   0.05514   0.05297  -2.47370
   D63       -0.47478   0.00039  -0.00323   0.05201   0.04881  -0.42597
   D64        1.68624   0.00027  -0.00094   0.04150   0.04065   1.72688
   D65        0.01565   0.00001  -0.00041  -0.00122  -0.00165   0.01400
   D66       -3.09204  -0.00003  -0.00071  -0.00545  -0.00614  -3.09818
   D67       -0.70936   0.00021  -0.00825   0.07503   0.06681  -0.64255
   D68        0.31437  -0.00022   0.00092  -0.02485  -0.02385   0.29052
   D69        2.98927  -0.00069  -0.00888  -0.02229  -0.03111   2.95816
   D70       -2.82774   0.00056  -0.00762   0.06741   0.05980  -2.76794
   D71       -1.80400   0.00014   0.00155  -0.03246  -0.03086  -1.83487
   D72        0.87089  -0.00034  -0.00825  -0.02990  -0.03812   0.83277
   D73        1.45159   0.00056  -0.00847   0.07596   0.06747   1.51906
   D74        2.47532   0.00014   0.00070  -0.02391  -0.02319   2.45213
   D75       -1.13297  -0.00034  -0.00910  -0.02135  -0.03045  -1.16342
         Item               Value     Threshold  Converged?
 Maximum Force            0.032103     0.000450     NO 
 RMS     Force            0.005271     0.000300     NO 
 Maximum Displacement     0.652908     0.001800     NO 
 RMS     Displacement     0.185411     0.001200     NO 
 Predicted change in Energy=-3.067284D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 12:10:01 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.747675    1.117163    2.475386
      2          6           0       -2.312643    0.987619    1.021355
      3          1           0       -3.684897    0.599003    2.636792
      4          1           0       -2.887153    2.166030    2.713453
      5          1           0       -2.003905    0.700662    3.148422
      6          6           0       -2.143925   -0.447386    0.579230
      7          7           0       -1.088468    1.751487    0.714080
      8          1           0       -3.108393    1.372040    0.385948
      9          1           0       -1.340249    2.636786    0.301609
     10          1           0       -0.592979    1.965373    1.570168
     11          8           0       -3.142804   -1.216990    0.929554
     12          1           0       -3.016337   -2.107889    0.586987
     13          8           0       -1.204581   -0.845650   -0.077345
     14          1           0        3.445764   -1.071620   -1.074770
     15          8           0        1.589270    0.427450    0.979006
     16          1           0        2.553816   -3.050404    0.149175
     17          6           0        2.428153   -1.067952   -0.697395
     18          6           0        2.430825   -0.395622    0.652996
     19          6           0        1.935634   -2.507351   -0.555951
     20          8           0        3.380214   -0.790047    1.449401
     21          1           0        2.002469   -3.001516   -1.519409
     22          1           0        3.313538   -0.359480    2.308910
     23          1           0        2.081351    0.349933   -2.152231
     24          7           0        1.545551   -0.281792   -1.574030
     25          1           0        1.045316   -0.884180   -2.211651
     26          1           0        0.904697   -2.531087   -0.217638
     27         29           0        0.233941    0.856995   -0.530198
     28         17           0       -0.449318    2.030935   -2.355262
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523234   0.000000
     3  H    1.083017   2.154934   0.000000
     4  H    1.084551   2.140539   1.760070   0.000000
     5  H    1.086115   2.168428   1.760067   1.765398   0.000000
     6  C    2.531351   1.511020   2.775444   3.455031   2.817512
     7  N    2.501507   1.475302   3.430231   2.721141   2.805046
     8  H    2.135610   1.088458   2.448722   2.469138   3.049903
     9  H    3.002567   2.045320   3.886259   2.903707   3.506189
    10  H    2.486282   2.052910   3.544659   2.571108   2.465987
    11  O    2.827366   2.357519   2.550757   3.833077   3.146086
    12  H    3.746891   3.204065   3.460626   4.775450   3.933691
    13  O    3.570744   2.407451   3.950384   4.437321   3.665457
    14  H    7.466798   6.464785   8.210542   8.058464   7.118653
    15  O    4.639392   3.942145   5.531232   5.105814   4.206176
    16  H    7.133420   6.383475   7.643818   7.961837   6.621087
    17  C    6.452168   5.445605   7.159953   7.095421   6.128739
    18  C    5.694427   4.954748   6.505904   6.252074   5.205365
    19  C    6.652781   5.722811   7.171709   7.469187   6.287582
    20  O    6.499317   5.979292   7.297612   7.043870   5.839317
    21  H    7.448878   6.402255   7.910997   8.278228   7.179541
    22  H    6.240713   5.926751   7.071371   6.707491   5.486700
    23  H    6.732234   5.457607   7.499759   7.187428   6.701436
    24  N    6.065199   4.820071   6.772327   6.634999   5.988774
    25  H    6.352990   5.023131   6.934129   7.001767   6.367092
    26  H    5.822537   4.926223   6.245767   6.710613   5.498594
    27  Cu   4.241611   2.984873   5.045164   4.687864   4.308671
    28  Cl   5.427024   3.995251   6.118824   5.626114   5.871704
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.442788   0.000000
     8  H    2.068301   2.081285   0.000000
     9  H    3.199232   1.008603   2.175552   0.000000
    10  H    3.034600   1.012000   2.842838   1.618163   0.000000
    11  O    1.308731   3.616432   2.645708   4.300594   4.127884
    12  H    1.875749   4.315971   3.486947   5.040104   4.840534
    13  O    1.213289   2.717528   2.959272   3.505620   3.315149
    14  H    5.862593   5.632865   7.145778   6.209075   5.703549
    15  O    3.855114   2.998923   4.828252   3.731235   2.734391
    16  H    5.387895   6.053388   7.188511   6.894281   6.089299
    17  C    4.787355   4.723147   6.146588   5.378099   4.844600
    18  C    4.575637   4.123012   5.820557   4.851801   3.944477
    19  C    4.709022   5.375487   6.432656   6.158649   5.560533
    20  O    5.602742   5.193188   6.921530   5.945030   4.836650
    21  H    5.302871   6.093718   6.991373   6.802964   6.399362
    22  H    5.725681   5.135886   6.923666   5.887665   4.605601
    23  H    5.094070   4.497537   5.866899   4.791490   4.859829
    24  N    4.275065   4.038283   5.313744   4.512645   4.416905
    25  H    4.260406   4.478803   5.393640   4.940101   5.010601
    26  H    3.777685   4.814691   5.630597   5.658296   5.065318
    27  Cu   2.930270   2.024131   3.503683   2.517465   2.514724
    28  Cl   4.198215   3.147612   3.875443   2.867015   3.928605
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962832   0.000000
    13  O    2.215501   2.305871   0.000000
    14  H    6.888227   6.752335   4.761473   0.000000
    15  O    5.009906   5.271930   3.246886   3.148297   0.000000
    16  H    6.035054   5.666270   4.363233   2.491826   3.703301
    17  C    5.805578   5.689778   3.691970   1.085337   2.397973
    18  C    5.640609   5.710323   3.735251   2.114769   1.221452
    19  C    5.446309   5.097832   3.584866   2.147321   3.330033
    20  O    6.557612   6.587588   4.832638   2.540673   2.216089
    21  H    5.971246   5.515785   4.124618   2.450572   4.262702
    22  H    6.657499   6.788908   5.132639   3.460334   2.315384
    23  H    6.264538   6.287339   4.065946   2.245742   3.170614
    24  N    5.396591   5.368002   3.181388   2.117521   2.650081
    25  H    5.245787   5.082014   3.101416   2.662665   3.492357
    26  H    4.407399   4.025050   2.703597   3.053152   3.263976
    27  Cu   4.223114   4.539047   2.274516   3.785753   2.073433
    28  Cl   5.347326   5.690016   3.746207   5.141709   4.224257
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.159303   0.000000
    18  C    2.704964   1.508506   0.000000
    19  C    1.083632   1.527891   2.483176   0.000000
    20  O    2.735459   2.364822   1.300450   3.009548   0.000000
    21  H    1.757996   2.143732   3.419579   1.084859   3.950014
    22  H    3.533087   3.213052   1.876843   3.836586   0.963633
    23  H    4.133036   2.060878   2.923573   3.276189   3.994790
    24  N    3.413392   1.471571   2.399231   2.478257   3.572876
    25  H    3.541413   2.058879   3.219398   2.483686   4.343260
    26  H    1.767437   2.166068   2.765372   1.085288   3.455202
    27  Cu   4.594686   2.923687   2.792006   3.770311   4.065783
    28  Cl   6.411788   4.542187   4.820064   5.433374   6.090871
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.832731   0.000000
    23  H    3.411583   4.682235   0.000000
    24  N    2.758379   4.267204   1.010186   0.000000
    25  H    2.424552   5.084842   1.612431   1.009786   0.000000
    26  H    1.766639   4.111184   3.664347   2.703668   2.590013
    27  Cu   4.358250   4.361682   2.510185   2.026510   2.552901
    28  Cl   5.659989   6.451951   3.044877   3.152544   3.279093
                   26         27         28
    26  H    0.000000
    27  Cu   3.467955   0.000000
    28  Cl   5.216785   2.275046   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.358285   -1.516424   -1.136321
      2          6           0        2.622173   -0.442809   -0.345287
      3          1           0        4.112384   -1.989622   -0.519600
      4          1           0        3.846940   -1.058374   -1.989349
      5          1           0        2.675266   -2.281981   -1.492766
      6          6           0        1.950930   -0.978692    0.897871
      7          7           0        1.643641    0.304860   -1.157679
      8          1           0        3.351775    0.271918    0.030993
      9          1           0        2.058310    1.169429   -1.470490
     10          1           0        1.415899   -0.221334   -1.991584
     11          8           0        2.726001   -1.757481    1.608876
     12          1           0        2.275338   -2.036116    2.412811
     13          8           0        0.824135   -0.683534    1.237409
     14          1           0       -3.785474    0.088480    0.327942
     15          8           0       -1.196043   -0.648170   -1.304225
     16          1           0       -3.293293   -2.121341    1.368928
     17          6           0       -2.758441   -0.233713    0.467049
     18          6           0       -2.291080   -0.878070   -0.814344
     19          6           0       -2.696503   -1.248826    1.607295
     20          8           0       -3.134845   -1.721154   -1.332457
     21          1           0       -3.098432   -0.796156    2.507552
     22          1           0       -2.772742   -2.131540   -2.125586
     23          1           0       -2.306241    1.776167    0.411248
     24          7           0       -1.877094    0.916547    0.723276
     25          1           0       -1.716201    1.030735    1.713600
     26          1           0       -1.672973   -1.557669    1.793983
     27         29           0       -0.105679    0.765111   -0.249297
     28         17           0        0.514244    2.905486    0.209315
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6197539      0.3926453      0.3185182
 Leave Link  202 at Mon Aug  2 12:10:02 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.0007937743 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2135
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     119
 GePol: Fraction of low-weight points (<1% of avg)   =       5.57%
 GePol: Cavity surface area                          =    292.597 Ang**2
 GePol: Cavity volume                                =    304.514 Ang**3
 Leave Link  301 at Mon Aug  2 12:10:02 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.54D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 12:10:04 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 12:10:05 2021, MaxMem=  4294967296 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999692    0.002408    0.006946   -0.023692 Ang=   2.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05700171674    
 Leave Link  401 at Mon Aug  2 12:10:11 2021, MaxMem=  4294967296 cpu:        82.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13674675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    136.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.58D-15 for   1653    481.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    303.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.63D-11 for   1712   1653.
 E= -2747.49414387393    
 DIIS: error= 1.63D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49414387393     IErMin= 1 ErrMin= 1.63D-02
 ErrMax= 1.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-01 BMatP= 5.48D-01
 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.92D-02 MaxDP=1.56D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.37D-02    CP:  1.62D+00
 E= -2745.25922189888     Delta-E=        2.234921975050 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.54D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49414387393     IErMin= 1 ErrMin= 1.63D-02
 ErrMax= 7.54D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D+01 BMatP= 5.48D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.977D+00 0.231D-01
 Coeff:      0.977D+00 0.231D-01
 Gap=    -0.189 Goal=   None    Shift=    0.000
 Gap=     0.457 Goal=   None    Shift=    0.000
 RMSDP=1.57D-01 MaxDP=2.32D+01 DE= 2.23D+00 OVMax= 4.55D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-02    CP:  9.63D-01 -3.24D-03
 E= -2747.58908518232     Delta-E=       -2.329863283441 Rises=F Damp=F
 DIIS: error= 5.00D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58908518232     IErMin= 3 ErrMin= 5.00D-03
 ErrMax= 5.00D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.51D-02 BMatP= 5.48D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-01 0.465D-01 0.969D+00
 Coeff:     -0.153D-01 0.465D-01 0.969D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.79D-03 MaxDP=3.51D-01 DE=-2.33D+00 OVMax= 1.82D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.98D-03    CP:  9.68D-01  1.92D-02  9.65D-01
 E= -2747.59755611182     Delta-E=       -0.008470929497 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59755611182     IErMin= 4 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.34D-03 BMatP= 6.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-01 0.134D-01 0.273D+00 0.735D+00
 Coeff:     -0.217D-01 0.134D-01 0.273D+00 0.735D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.51D-03 MaxDP=3.12D-01 DE=-8.47D-03 OVMax= 1.56D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  9.46D-01  2.65D-02  8.87D-01  1.08D+00
 E= -2747.59855175107     Delta-E=       -0.000995639255 Rises=F Damp=F
 DIIS: error= 7.29D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59855175107     IErMin= 5 ErrMin= 7.29D-04
 ErrMax= 7.29D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-03 BMatP= 6.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.692D-02-0.276D-03 0.154D-01 0.406D+00 0.586D+00
 Coeff:     -0.692D-02-0.276D-03 0.154D-01 0.406D+00 0.586D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.93D-04 MaxDP=3.00D-02 DE=-9.96D-04 OVMax= 7.49D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.51D-04    CP:  9.45D-01  2.54D-02  8.92D-01  1.06D+00  9.33D-01
 E= -2747.59915116630     Delta-E=       -0.000599415229 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59915116630     IErMin= 6 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-04 BMatP= 3.10D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-02-0.118D-02 0.616D-02 0.863D-01 0.163D+00 0.748D+00
 Coeff:     -0.258D-02-0.118D-02 0.616D-02 0.863D-01 0.163D+00 0.748D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.75D-04 MaxDP=6.48D-02 DE=-5.99D-04 OVMax= 2.82D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.53D-04    CP:  9.51D-01  2.38D-02  9.07D-01  1.04D+00  7.51D-01
                    CP:  9.71D-01
 E= -2747.59922428877     Delta-E=       -0.000073122473 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59922428877     IErMin= 6 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.43D-05 BMatP= 1.73D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03-0.319D-03 0.837D-02-0.566D-01-0.937D-01 0.151D+00
 Coeff-Com:  0.992D+00
 Coeff:     -0.259D-03-0.319D-03 0.837D-02-0.566D-01-0.937D-01 0.151D+00
 Coeff:      0.992D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.03D-04 MaxDP=2.76D-02 DE=-7.31D-05 OVMax= 4.10D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.42D-05    CP:  9.52D-01  2.28D-02  9.14D-01  1.00D+00  6.88D-01
                    CP:  1.07D+00  1.38D+00
 E= -2747.59928009329     Delta-E=       -0.000055804516 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59928009329     IErMin= 8 ErrMin= 1.87D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-05 BMatP= 5.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-03 0.120D-03-0.130D-02-0.259D-01-0.468D-01-0.130D+00
 Coeff-Com:  0.211D+00 0.992D+00
 Coeff:      0.476D-03 0.120D-03-0.130D-02-0.259D-01-0.468D-01-0.130D+00
 Coeff:      0.211D+00 0.992D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.98D-05 MaxDP=9.94D-03 DE=-5.58D-05 OVMax= 4.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.39D-05    CP:  9.51D-01  2.27D-02  9.14D-01  9.90D-01  6.93D-01
                    CP:  1.14D+00  1.45D+00  1.68D+00
 E= -2747.59932155509     Delta-E=       -0.000041461798 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59932155509     IErMin= 9 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-05 BMatP= 2.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03 0.186D-03-0.494D-02 0.283D-01 0.486D-01-0.799D-01
 Coeff-Com: -0.565D+00-0.364D-01 0.161D+01
 Coeff:      0.288D-03 0.186D-03-0.494D-02 0.283D-01 0.486D-01-0.799D-01
 Coeff:     -0.565D+00-0.364D-01 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.94D-05 MaxDP=1.07D-02 DE=-4.15D-05 OVMax= 7.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.71D-05    CP:  9.51D-01  2.28D-02  9.15D-01  9.78D-01  6.81D-01
                    CP:  1.20D+00  1.63D+00  2.55D+00  2.14D+00
 E= -2747.59937721793     Delta-E=       -0.000055662843 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59937721793     IErMin=10 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-06 BMatP= 1.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-03-0.662D-04 0.241D-02 0.151D-01 0.301D-01 0.109D+00
 Coeff-Com: -0.191D+00-0.109D+01 0.113D+00 0.201D+01
 Coeff:     -0.273D-03-0.662D-04 0.241D-02 0.151D-01 0.301D-01 0.109D+00
 Coeff:     -0.191D+00-0.109D+01 0.113D+00 0.201D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.80D-02 DE=-5.57D-05 OVMax= 1.26D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.61D-05    CP:  9.51D-01  2.27D-02  9.17D-01  9.55D-01  6.62D-01
                    CP:  1.30D+00  1.80D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2747.59943461643     Delta-E=       -0.000057398496 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59943461643     IErMin=11 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-06 BMatP= 9.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-03-0.788D-04 0.585D-03-0.125D-02 0.222D-02 0.769D-01
 Coeff-Com:  0.183D+00-0.383D+00-0.663D+00 0.729D+00 0.106D+01
 Coeff:     -0.220D-03-0.788D-04 0.585D-03-0.125D-02 0.222D-02 0.769D-01
 Coeff:      0.183D+00-0.383D+00-0.663D+00 0.729D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.48D-05 MaxDP=1.27D-02 DE=-5.74D-05 OVMax= 6.04D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  9.50D-01  2.29D-02  9.16D-01  9.56D-01  6.79D-01
                    CP:  1.31D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00
 E= -2747.59944584476     Delta-E=       -0.000011228334 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59944584476     IErMin=12 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-06 BMatP= 3.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-05-0.112D-04-0.202D-02-0.223D-02-0.168D-02 0.639D-02
 Coeff-Com:  0.136D+00 0.143D+00-0.316D+00-0.260D+00 0.362D+00 0.936D+00
 Coeff:     -0.164D-05-0.112D-04-0.202D-02-0.223D-02-0.168D-02 0.639D-02
 Coeff:      0.136D+00 0.143D+00-0.316D+00-0.260D+00 0.362D+00 0.936D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.62D-05 MaxDP=3.57D-03 DE=-1.12D-05 OVMax= 2.24D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  9.50D-01  2.30D-02  9.15D-01  9.62D-01  6.89D-01
                    CP:  1.30D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.71D+00
 E= -2747.59944752626     Delta-E=       -0.000001681497 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59944752626     IErMin=13 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-07 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-04 0.161D-04-0.154D-02-0.717D-03-0.789D-03-0.121D-01
 Coeff-Com:  0.199D-01 0.134D+00 0.104D-01-0.255D+00-0.117D+00 0.398D+00
 Coeff-Com:  0.824D+00
 Coeff:      0.781D-04 0.161D-04-0.154D-02-0.717D-03-0.789D-03-0.121D-01
 Coeff:      0.199D-01 0.134D+00 0.104D-01-0.255D+00-0.117D+00 0.398D+00
 Coeff:      0.824D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.75D-03 DE=-1.68D-06 OVMax= 8.58D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.28D-06    CP:  9.50D-01  2.30D-02  9.15D-01  9.67D-01  6.91D-01
                    CP:  1.30D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  2.07D+00  1.51D+00
 E= -2747.59944783005     Delta-E=       -0.000000303789 Rises=F Damp=F
 DIIS: error= 8.47D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59944783005     IErMin=14 ErrMin= 8.47D-06
 ErrMax= 8.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.78D-08 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-04 0.724D-05-0.729D-04-0.168D-03-0.280D-03-0.252D-06
 Coeff-Com: -0.145D-01-0.176D-01 0.425D-01 0.267D-01-0.788D-01-0.936D-01
 Coeff-Com:  0.207D+00 0.929D+00
 Coeff:      0.275D-04 0.724D-05-0.729D-04-0.168D-03-0.280D-03-0.252D-06
 Coeff:     -0.145D-01-0.176D-01 0.425D-01 0.267D-01-0.788D-01-0.936D-01
 Coeff:      0.207D+00 0.929D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.23D-06 MaxDP=1.04D-03 DE=-3.04D-07 OVMax= 3.00D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.60D-06    CP:  9.50D-01  2.30D-02  9.14D-01  9.69D-01  6.93D-01
                    CP:  1.30D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  2.19D+00  1.68D+00  1.47D+00
 E= -2747.59944793328     Delta-E=       -0.000000103235 Rises=F Damp=F
 DIIS: error= 8.03D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59944793328     IErMin=15 ErrMin= 8.03D-06
 ErrMax= 8.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-08 BMatP= 7.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04-0.279D-05 0.508D-03 0.137D-03 0.205D-04 0.344D-02
 Coeff-Com: -0.124D-01-0.487D-01 0.130D-01 0.929D-01 0.110D-01-0.174D+00
 Coeff-Com: -0.222D+00 0.327D+00 0.101D+01
 Coeff:     -0.135D-04-0.279D-05 0.508D-03 0.137D-03 0.205D-04 0.344D-02
 Coeff:     -0.124D-01-0.487D-01 0.130D-01 0.929D-01 0.110D-01-0.174D+00
 Coeff:     -0.222D+00 0.327D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.57D-06 MaxDP=8.71D-04 DE=-1.03D-07 OVMax= 2.40D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.50D-01  2.30D-02  9.14D-01  9.70D-01  6.95D-01
                    CP:  1.30D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  2.26D+00  1.76D+00  1.87D+00  1.63D+00
 E= -2747.59944802409     Delta-E=       -0.000000090809 Rises=F Damp=F
 DIIS: error= 6.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59944802409     IErMin=16 ErrMin= 6.86D-06
 ErrMax= 6.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-08 BMatP= 4.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.234D-05 0.940D-04 0.809D-04-0.138D-03-0.356D-02
 Coeff-Com:  0.885D-02 0.386D-01-0.188D-01-0.652D-01 0.387D-01 0.113D+00
 Coeff-Com: -0.811D-01-0.698D+00-0.217D+00 0.188D+01
 Coeff:     -0.197D-04-0.234D-05 0.940D-04 0.809D-04-0.138D-03-0.356D-02
 Coeff:      0.885D-02 0.386D-01-0.188D-01-0.652D-01 0.387D-01 0.113D+00
 Coeff:     -0.811D-01-0.698D+00-0.217D+00 0.188D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.86D-06 MaxDP=5.82D-04 DE=-9.08D-08 OVMax= 3.47D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  9.50D-01  2.30D-02  9.14D-01  9.70D-01  6.95D-01
                    CP:  1.30D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  2.26D+00  1.79D+00  2.13D+00  2.36D+00
                    CP:  2.08D+00
 E= -2747.59944814200     Delta-E=       -0.000000117911 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59944814200     IErMin=17 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-08 BMatP= 2.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-05-0.921D-06-0.455D-03 0.112D-03 0.352D-03-0.325D-02
 Coeff-Com:  0.109D-01 0.484D-01-0.149D-01-0.907D-01 0.222D-02 0.169D+00
 Coeff-Com:  0.158D+00-0.468D+00-0.906D+00 0.469D+00 0.163D+01
 Coeff:      0.204D-05-0.921D-06-0.455D-03 0.112D-03 0.352D-03-0.325D-02
 Coeff:      0.109D-01 0.484D-01-0.149D-01-0.907D-01 0.222D-02 0.169D+00
 Coeff:      0.158D+00-0.468D+00-0.906D+00 0.469D+00 0.163D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=5.59D-04 DE=-1.18D-07 OVMax= 4.47D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.50D-01  2.30D-02  9.14D-01  9.69D-01  6.96D-01
                    CP:  1.30D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  2.20D+00  1.72D+00  2.24D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00
 E= -2747.59944822454     Delta-E=       -0.000000082538 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59944822454     IErMin=18 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-05 0.153D-05-0.164D-03-0.550D-04 0.110D-03 0.897D-03
 Coeff-Com:  0.483D-03-0.456D-02-0.498D-03 0.511D-02-0.867D-02 0.494D-02
 Coeff-Com:  0.733D-01 0.135D+00-0.167D+00-0.623D+00 0.457D+00 0.113D+01
 Coeff:      0.744D-05 0.153D-05-0.164D-03-0.550D-04 0.110D-03 0.897D-03
 Coeff:      0.483D-03-0.456D-02-0.498D-03 0.511D-02-0.867D-02 0.494D-02
 Coeff:      0.733D-01 0.135D+00-0.167D+00-0.623D+00 0.457D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=5.94D-04 DE=-8.25D-08 OVMax= 2.24D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.27D-07    CP:  9.50D-01  2.30D-02  9.14D-01  9.69D-01  6.97D-01
                    CP:  1.30D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  2.14D+00  1.62D+00  2.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.83D+00
 E= -2747.59944823932     Delta-E=       -0.000000014779 Rises=F Damp=F
 DIIS: error= 5.09D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59944823932     IErMin=19 ErrMin= 5.09D-07
 ErrMax= 5.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-10 BMatP= 3.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-06 0.244D-07 0.104D-03-0.361D-04-0.934D-04 0.668D-03
 Coeff-Com: -0.223D-02-0.983D-02 0.311D-02 0.184D-01-0.586D-04-0.351D-01
 Coeff-Com: -0.346D-01 0.972D-01 0.188D+00-0.894D-01-0.337D+00-0.746D-02
 Coeff-Com:  0.121D+01
 Coeff:     -0.300D-06 0.244D-07 0.104D-03-0.361D-04-0.934D-04 0.668D-03
 Coeff:     -0.223D-02-0.983D-02 0.311D-02 0.184D-01-0.586D-04-0.351D-01
 Coeff:     -0.346D-01 0.972D-01 0.188D+00-0.894D-01-0.337D+00-0.746D-02
 Coeff:      0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.48D-04 DE=-1.48D-08 OVMax= 5.45D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.83D-07    CP:  9.50D-01  2.30D-02  9.14D-01  9.68D-01  6.97D-01
                    CP:  1.30D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  2.12D+00  1.60D+00  2.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00  1.40D+00
 E= -2747.59944824046     Delta-E=       -0.000000001144 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824046     IErMin=20 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-10 BMatP= 4.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05-0.253D-06 0.460D-04 0.180D-04-0.186D-04-0.113D-03
 Coeff-Com: -0.581D-03-0.580D-03 0.103D-02 0.189D-02 0.771D-03-0.730D-02
 Coeff-Com: -0.194D-01-0.822D-02 0.589D-01 0.107D+00-0.140D+00-0.216D+00
 Coeff-Com:  0.183D+00 0.104D+01
 Coeff:     -0.120D-05-0.253D-06 0.460D-04 0.180D-04-0.186D-04-0.113D-03
 Coeff:     -0.581D-03-0.580D-03 0.103D-02 0.189D-02 0.771D-03-0.730D-02
 Coeff:     -0.194D-01-0.822D-02 0.589D-01 0.107D+00-0.140D+00-0.216D+00
 Coeff:      0.183D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.25D-07 MaxDP=8.66D-05 DE=-1.14D-09 OVMax= 1.40D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59944824112     Delta-E=       -0.000000000657 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824112     IErMin=20 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.42D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-06-0.164D-04 0.211D-04 0.268D-04-0.172D-03 0.490D-03
 Coeff-Com:  0.223D-02-0.682D-03-0.400D-02 0.243D-03 0.715D-02 0.378D-02
 Coeff-Com: -0.292D-01-0.365D-01 0.554D-01 0.568D-01-0.577D-01-0.297D+00
 Coeff-Com:  0.279D+00 0.102D+01
 Coeff:     -0.449D-06-0.164D-04 0.211D-04 0.268D-04-0.172D-03 0.490D-03
 Coeff:      0.223D-02-0.682D-03-0.400D-02 0.243D-03 0.715D-02 0.378D-02
 Coeff:     -0.292D-01-0.365D-01 0.554D-01 0.568D-01-0.577D-01-0.297D+00
 Coeff:      0.279D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=1.64D-05 DE=-6.57D-10 OVMax= 6.78D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00
 E= -2747.59944824111     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59944824112     IErMin=20 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-11 BMatP= 5.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-04-0.100D-05 0.113D-04-0.563D-06 0.429D-03 0.897D-03
 Coeff-Com: -0.773D-03-0.196D-02 0.234D-03 0.520D-02 0.690D-02-0.923D-02
 Coeff-Com: -0.292D-01-0.111D-01 0.570D-01 0.442D-01-0.127D+00-0.238D+00
 Coeff-Com:  0.222D+00 0.108D+01
 Coeff:     -0.205D-04-0.100D-05 0.113D-04-0.563D-06 0.429D-03 0.897D-03
 Coeff:     -0.773D-03-0.196D-02 0.234D-03 0.520D-02 0.690D-02-0.923D-02
 Coeff:     -0.292D-01-0.111D-01 0.570D-01 0.442D-01-0.127D+00-0.238D+00
 Coeff:      0.222D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=8.15D-06 DE= 9.09D-12 OVMax= 3.91D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.63D-08    CP:  1.00D+00  1.43D+00
 E= -2747.59944824118     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824118     IErMin=20 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 2.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-05-0.500D-05 0.228D-04-0.843D-04-0.287D-03 0.132D-03
 Coeff-Com:  0.454D-03-0.103D-03-0.761D-03 0.463D-03 0.706D-02 0.524D-02
 Coeff-Com: -0.191D-01-0.749D-02 0.252D-01 0.792D-01-0.983D-01-0.330D+00
 Coeff-Com: -0.301D-01 0.137D+01
 Coeff:     -0.546D-05-0.500D-05 0.228D-04-0.843D-04-0.287D-03 0.132D-03
 Coeff:      0.454D-03-0.103D-03-0.761D-03 0.463D-03 0.706D-02 0.524D-02
 Coeff:     -0.191D-01-0.749D-02 0.252D-01 0.792D-01-0.983D-01-0.330D+00
 Coeff:     -0.301D-01 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=3.11D-05 DE=-7.37D-11 OVMax= 3.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  2.02D+00  1.40D+00
 E= -2747.59944824121     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824121     IErMin=20 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05-0.590D-04-0.596D-04 0.313D-03 0.240D-03-0.472D-03
 Coeff-Com: -0.284D-03 0.647D-04-0.180D-03 0.365D-03 0.127D-02 0.384D-02
 Coeff-Com: -0.546D-02-0.103D-01 0.130D-01 0.848D-01-0.382D-01-0.421D+00
 Coeff-Com: -0.818D-01 0.145D+01
 Coeff:     -0.272D-05-0.590D-04-0.596D-04 0.313D-03 0.240D-03-0.472D-03
 Coeff:     -0.284D-03 0.647D-04-0.180D-03 0.365D-03 0.127D-02 0.384D-02
 Coeff:     -0.546D-02-0.103D-01 0.130D-01 0.848D-01-0.382D-01-0.421D+00
 Coeff:     -0.818D-01 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=3.73D-05 DE=-3.00D-11 OVMax= 3.51D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.52D-08    CP:  1.00D+00  2.53D+00  1.87D+00  2.18D+00
 E= -2747.59944824126     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 9.50D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824126     IErMin=20 ErrMin= 9.50D-08
 ErrMax= 9.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-12 BMatP= 6.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04 0.108D-03 0.235D-03-0.153D-03-0.345D-03 0.110D-03
 Coeff-Com:  0.524D-03-0.807D-03-0.567D-02-0.391D-02 0.170D-01 0.535D-02
 Coeff-Com: -0.239D-01-0.682D-01 0.116D+00 0.280D+00-0.768D-01-0.138D+01
 Coeff-Com:  0.494D+00 0.165D+01
 Coeff:     -0.163D-04 0.108D-03 0.235D-03-0.153D-03-0.345D-03 0.110D-03
 Coeff:      0.524D-03-0.807D-03-0.567D-02-0.391D-02 0.170D-01 0.535D-02
 Coeff:     -0.239D-01-0.682D-01 0.116D+00 0.280D+00-0.768D-01-0.138D+01
 Coeff:      0.494D+00 0.165D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=4.86D-05 DE=-4.64D-11 OVMax= 5.26D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.86D-08    CP:  1.00D+00  3.00D+00  2.85D+00  3.00D+00  3.00D+00
 E= -2747.59944824127     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.38D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824127     IErMin=20 ErrMin= 4.38D-08
 ErrMax= 4.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-12 BMatP= 4.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-03 0.882D-04-0.218D-03-0.132D-03 0.231D-03 0.453D-03
 Coeff-Com: -0.469D-03-0.396D-02-0.192D-02 0.988D-02 0.147D-02-0.105D-01
 Coeff-Com: -0.265D-01 0.244D-01 0.106D+00 0.117D+00-0.433D+00-0.373D+00
 Coeff-Com:  0.477D+00 0.111D+01
 Coeff:      0.105D-03 0.882D-04-0.218D-03-0.132D-03 0.231D-03 0.453D-03
 Coeff:     -0.469D-03-0.396D-02-0.192D-02 0.988D-02 0.147D-02-0.105D-01
 Coeff:     -0.265D-01 0.244D-01 0.106D+00 0.117D+00-0.433D+00-0.373D+00
 Coeff:      0.477D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.77D-05 DE=-8.19D-12 OVMax= 2.81D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00
 E= -2747.59944824131     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59944824131     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-04-0.299D-04 0.370D-04 0.657D-04 0.708D-04 0.170D-03
 Coeff-Com:  0.383D-03 0.753D-03-0.240D-02-0.198D-02 0.513D-02 0.202D-01
 Coeff-Com: -0.368D-01-0.831D-01 0.670D-01 0.430D+00-0.341D+00-0.526D+00
 Coeff-Com:  0.383D+00 0.108D+01
 Coeff:     -0.294D-04-0.299D-04 0.370D-04 0.657D-04 0.708D-04 0.170D-03
 Coeff:      0.383D-03 0.753D-03-0.240D-02-0.198D-02 0.513D-02 0.202D-01
 Coeff:     -0.368D-01-0.831D-01 0.670D-01 0.430D+00-0.341D+00-0.526D+00
 Coeff:      0.383D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.49D-05 DE=-3.91D-11 OVMax= 1.49D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.90D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.83D+00  1.52D+00
 E= -2747.59944824131     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.31D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59944824131     IErMin=20 ErrMin= 4.31D-09
 ErrMax= 4.31D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-14 BMatP= 3.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05-0.125D-04-0.215D-04 0.263D-04 0.259D-03 0.714D-03
 Coeff-Com:  0.171D-03-0.260D-02-0.655D-04 0.368D-02 0.829D-02-0.180D-01
 Coeff-Com: -0.361D-01 0.150D-01 0.198D+00-0.654D-01-0.248D+00-0.482D-01
 Coeff-Com:  0.361D+00 0.831D+00
 Coeff:      0.209D-05-0.125D-04-0.215D-04 0.263D-04 0.259D-03 0.714D-03
 Coeff:      0.171D-03-0.260D-02-0.655D-04 0.368D-02 0.829D-02-0.180D-01
 Coeff:     -0.361D-01 0.150D-01 0.198D+00-0.654D-01-0.248D+00-0.482D-01
 Coeff:      0.361D+00 0.831D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=2.15D-06 DE= 9.09D-13 OVMax= 3.03D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.07D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.60D+00  1.36D+00
 E= -2747.59944824125     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.75D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59944824131     IErMin=20 ErrMin= 1.75D-09
 ErrMax= 1.75D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-14 BMatP= 7.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.117D-05 0.322D-05 0.184D-04 0.844D-04-0.109D-03
 Coeff-Com: -0.355D-03 0.454D-03 0.369D-03-0.102D-02-0.257D-03 0.322D-02
 Coeff-Com: -0.492D-02-0.990D-02 0.331D-01 0.121D-01-0.856D-01-0.654D-01
 Coeff-Com:  0.336D+00 0.783D+00
 Coeff:     -0.186D-05 0.117D-05 0.322D-05 0.184D-04 0.844D-04-0.109D-03
 Coeff:     -0.355D-03 0.454D-03 0.369D-03-0.102D-02-0.257D-03 0.322D-02
 Coeff:     -0.492D-02-0.990D-02 0.331D-01 0.121D-01-0.856D-01-0.654D-01
 Coeff:      0.336D+00 0.783D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=5.39D-07 DE= 5.09D-11 OVMax= 7.85D-08

 Error on total polarization charges =  0.01438
 SCF Done:  E(UBHandHLYP) =  -2747.59944824     A.U. after   29 cycles
            NFock= 29  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739207083313D+03 PE=-9.665076416676D+03 EE= 2.599269091348D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 12:14:42 2021, MaxMem=  4294967296 cpu:      4307.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15557561D+03


 **** Warning!!: The largest beta MO coefficient is  0.15385926D+03

 Leave Link  801 at Mon Aug  2 12:14:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 12:14:45 2021, MaxMem=  4294967296 cpu:        44.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 12:14:46 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 12:19:16 2021, MaxMem=  4294967296 cpu:      4262.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-03 5.98D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-05 6.86D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-07 4.12D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-09 4.50D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.71D-15 7.03D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.72D-15 3.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 12:37:22 2021, MaxMem=  4294967296 cpu:     17324.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Mon Aug  2 12:37:33 2021, MaxMem=  4294967296 cpu:       162.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 12:37:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 12:41:10 2021, MaxMem=  4294967296 cpu:      3455.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17771067D+00-3.31673963D+00-7.77971934D-01
 Polarizability= 1.66654113D+02 3.29127296D+00 1.56050105D+02
                -6.54327032D+00 2.19234211D+00 1.43196141D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000365216    0.000128939   -0.000002063
      2        6          -0.002271448    0.001245893   -0.001689402
      3        1          -0.000100472    0.000100729   -0.000050343
      4        1          -0.000096597   -0.000047946    0.000154707
      5        1           0.000598907    0.000066488   -0.000249650
      6        6           0.001781045   -0.000176781   -0.001262246
      7        7           0.002949150   -0.001536671    0.003660524
      8        1           0.000429804    0.000122839    0.000060454
      9        1           0.000191734    0.000633306    0.000289644
     10        1          -0.000823477   -0.000089567    0.000223968
     11        8          -0.001123384   -0.000647346    0.000743168
     12        1           0.000178015    0.000170364    0.000001014
     13        8           0.002212424    0.001281981    0.000973030
     14        1           0.000021774    0.000301363    0.000191859
     15        8          -0.000542278    0.000165980   -0.000181194
     16        1           0.000040539    0.000022260    0.000012084
     17        6          -0.000100416   -0.000126608    0.000132879
     18        6           0.000205727   -0.000543817    0.000042779
     19        6           0.000253784   -0.000008272   -0.000334643
     20        8          -0.000312312    0.000100897   -0.000225483
     21        1          -0.000070205    0.000024894   -0.000013104
     22        1          -0.000080993    0.000047394    0.000072913
     23        1           0.000344304   -0.000127260   -0.000067963
     24        7           0.000962980    0.000656462    0.001555018
     25        1          -0.000138005   -0.000229581   -0.000049876
     26        1          -0.000242902   -0.000038280    0.000194676
     27       29          -0.004374156   -0.002644346   -0.002199367
     28       17          -0.000258758    0.001146684   -0.001983383
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004374156 RMS     0.001048159
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 12:41:11 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007220224 RMS     0.001103954
 Search for a local minimum.
 Step number   5 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11040D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.64D-03 DEPred=-3.07D-03 R= 8.60D-01
 TightC=F SS=  1.41D+00  RLast= 9.97D-01 DXNew= 1.4270D+00 2.9901D+00
 Trust test= 8.60D-01 RLast= 9.97D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00040   0.00027   0.00160   0.00179   0.00252
     Eigenvalues ---    0.00300   0.00317   0.00356   0.01066   0.01483
     Eigenvalues ---    0.01914   0.01922   0.02246   0.02648   0.03087
     Eigenvalues ---    0.03484   0.03672   0.03807   0.04194   0.04467
     Eigenvalues ---    0.04626   0.04705   0.04812   0.04830   0.04902
     Eigenvalues ---    0.04941   0.05193   0.05464   0.05824   0.06035
     Eigenvalues ---    0.06122   0.06172   0.08038   0.08206   0.08605
     Eigenvalues ---    0.09952   0.11099   0.12046   0.13280   0.13332
     Eigenvalues ---    0.13547   0.14262   0.15574   0.15674   0.15809
     Eigenvalues ---    0.16108   0.17117   0.18342   0.20061   0.20808
     Eigenvalues ---    0.25217   0.25296   0.26098   0.29304   0.30401
     Eigenvalues ---    0.30959   0.33812   0.34133   0.35832   0.36021
     Eigenvalues ---    0.36212   0.36369   0.36459   0.36537   0.36929
     Eigenvalues ---    0.37129   0.37405   0.47006   0.47735   0.47926
     Eigenvalues ---    0.48150   0.50058   0.51219   0.55184   0.55267
     Eigenvalues ---    0.73659   0.81340   0.89466
 Eigenvalue     1 is  -4.02D-04 should be greater than     0.000000 Eigenvector:
                          D35       D16       D17       D22       D23
   1                    0.25861  -0.25568  -0.25344  -0.25332  -0.25108
                          D29       D32       D18       D24       D19
   1                    0.24757   0.24530  -0.24358  -0.24122  -0.23598
 RFO step:  Lambda=-1.70347515D-03 EMin=-4.02484566D-04
 Quintic linear search produced a step of -0.17699.
 Iteration  1 RMS(Cart)=  0.12751909 RMS(Int)=  0.03078551
 Iteration  2 RMS(Cart)=  0.08908782 RMS(Int)=  0.00231163
 Iteration  3 RMS(Cart)=  0.00453984 RMS(Int)=  0.00007927
 Iteration  4 RMS(Cart)=  0.00000948 RMS(Int)=  0.00007916
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007916
 ITry= 1 IFail=0 DXMaxC= 8.03D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87850  -0.00034  -0.00027  -0.00171  -0.00198   2.87652
    R2        2.04661   0.00003   0.00012   0.00004   0.00017   2.04677
    R3        2.04950   0.00000   0.00013   0.00000   0.00013   2.04963
    R4        2.05246   0.00023   0.00008  -0.00109  -0.00100   2.05145
    R5        2.85541  -0.00038   0.00022   0.00296   0.00318   2.85859
    R6        2.78792  -0.00307  -0.00207  -0.00222  -0.00429   2.78363
    R7        2.05689  -0.00031  -0.00016   0.00066   0.00051   2.05739
    R8        2.47314   0.00121  -0.00049   0.00049   0.00000   2.47314
    R9        2.29278   0.00077   0.00069   0.00010   0.00078   2.29357
   R10        1.90598   0.00039   0.00004   0.00195   0.00199   1.90798
   R11        1.91240  -0.00024  -0.00033   0.00171   0.00137   1.91378
   R12        3.82505  -0.00050  -0.00611  -0.00292  -0.00903   3.81603
   R13        1.81949  -0.00013   0.00008   0.00014   0.00022   1.81971
   R14        2.05099  -0.00005  -0.00003   0.00019   0.00016   2.05115
   R15        2.30821  -0.00001   0.00033  -0.00170  -0.00144   2.30677
   R16        3.91822  -0.00056  -0.00932   0.02164   0.01238   3.93060
   R17        2.04777   0.00002   0.00002  -0.00002   0.00000   2.04777
   R18        2.85066  -0.00023  -0.00020  -0.00011  -0.00043   2.85023
   R19        2.88730  -0.00001   0.00021  -0.00083  -0.00062   2.88667
   R20        2.78087  -0.00007  -0.00087   0.00256   0.00166   2.78252
   R21        2.45750  -0.00043  -0.00030   0.00121   0.00091   2.45840
   R22        2.05009  -0.00001   0.00006   0.00006   0.00012   2.05021
   R23        2.05090   0.00029  -0.00001   0.00027   0.00026   2.05116
   R24        1.82100   0.00009   0.00000  -0.00006  -0.00006   1.82094
   R25        1.90897   0.00014   0.00005   0.00013   0.00018   1.90915
   R26        1.90822   0.00024  -0.00006   0.00049   0.00043   1.90865
   R27        3.82955  -0.00020   0.00722  -0.01229  -0.00499   3.82456
   R28        4.29921   0.00226  -0.02558   0.04732   0.02174   4.32095
    A1        1.92701   0.00011   0.00078   0.00337   0.00415   1.93115
    A2        1.90552   0.00034  -0.00007   0.00280   0.00272   1.90824
    A3        1.94264  -0.00080  -0.00106  -0.00529  -0.00635   1.93628
    A4        1.89515  -0.00015   0.00014  -0.00031  -0.00018   1.89496
    A5        1.89314   0.00042   0.00064   0.00173   0.00238   1.89552
    A6        1.89959   0.00010  -0.00042  -0.00229  -0.00271   1.89688
    A7        1.97356   0.00167   0.00152   0.00435   0.00580   1.97936
    A8        1.97335   0.00182   0.00028  -0.00063  -0.00033   1.97302
    A9        1.89485  -0.00082   0.00229   0.00858   0.01081   1.90567
   A10        1.91572  -0.00490  -0.00651  -0.01298  -0.01949   1.89623
   A11        1.81959   0.00157   0.00285   0.00953   0.01225   1.83184
   A12        1.87778   0.00068  -0.00023  -0.00825  -0.00844   1.86934
   A13        1.97678   0.00118   0.00224   0.00598   0.00822   1.98500
   A14        2.16100  -0.00290  -0.00333  -0.00655  -0.00988   2.15112
   A15        2.14449   0.00176   0.00117   0.00074   0.00191   2.14640
   A16        1.90976   0.00263  -0.00049  -0.00776  -0.00787   1.90189
   A17        1.91719   0.00113   0.00308  -0.00249   0.00063   1.91782
   A18        2.02788  -0.00722  -0.01484  -0.02278  -0.03750   1.99039
   A19        1.85736  -0.00117   0.00149  -0.00378  -0.00259   1.85477
   A20        1.87506   0.00157   0.00322   0.02459   0.02774   1.90279
   A21        1.86872   0.00347   0.00854   0.01430   0.02258   1.89131
   A22        1.92691  -0.00036   0.00018  -0.00252  -0.00235   1.92456
   A23        1.97761   0.00006   0.00343  -0.00536  -0.00193   1.97568
   A24        1.88715  -0.00004   0.00107  -0.00743  -0.00635   1.88080
   A25        1.90842   0.00008   0.00027  -0.00127  -0.00102   1.90740
   A26        1.93587  -0.00004   0.00183  -0.00614  -0.00427   1.93160
   A27        1.91514  -0.00002  -0.00110   0.00679   0.00573   1.92087
   A28        1.87154   0.00004  -0.00132   0.00444   0.00300   1.87454
   A29        1.94454  -0.00001  -0.00076   0.00353   0.00276   1.94730
   A30        2.13890  -0.00005  -0.00114   0.00381   0.00251   2.14142
   A31        2.14589  -0.00019  -0.00003  -0.00043  -0.00039   2.14549
   A32        1.99801   0.00024   0.00115  -0.00321  -0.00198   1.99602
   A33        1.92673  -0.00009   0.00030  -0.00192  -0.00162   1.92511
   A34        1.89069   0.00004   0.00010   0.00054   0.00064   1.89133
   A35        1.90509  -0.00002   0.00023  -0.00043  -0.00020   1.90489
   A36        1.90398   0.00002  -0.00014  -0.00022  -0.00035   1.90363
   A37        1.93443   0.00005  -0.00006   0.00052   0.00046   1.93489
   A38        1.90223  -0.00001  -0.00045   0.00155   0.00111   1.90334
   A39        1.93928  -0.00013   0.00013  -0.00142  -0.00129   1.93799
   A40        1.93578  -0.00015   0.00039  -0.00300  -0.00262   1.93316
   A41        1.93326  -0.00004  -0.00045  -0.00205  -0.00253   1.93074
   A42        1.96227  -0.00007  -0.00177   0.00634   0.00457   1.96684
   A43        1.84875   0.00003   0.00063  -0.00059   0.00005   1.84880
   A44        1.86157   0.00011  -0.00100   0.00865   0.00766   1.86923
   A45        1.91755   0.00013   0.00235  -0.00951  -0.00716   1.91040
   A46        1.64202  -0.00137   0.00283  -0.01759  -0.01504   1.62698
   A47        2.98532  -0.00203  -0.00079  -0.02047  -0.02119   2.96413
   A48        1.63975   0.00179  -0.00002   0.01228   0.01241   1.65216
   A49        1.40548   0.00008  -0.00122   0.00083  -0.00049   1.40499
   A50        2.66187   0.00007   0.00089   0.01217   0.01309   2.67496
   A51        1.64200   0.00005  -0.00062   0.00778   0.00716   1.64915
    D1       -1.02059  -0.00200   0.00018  -0.02379  -0.02363  -1.04422
    D2        3.07198   0.00180   0.00757  -0.00914  -0.00156   3.07042
    D3        0.98967   0.00037   0.00611  -0.00422   0.00191   0.99158
    D4       -3.10283  -0.00209  -0.00042  -0.02720  -0.02764  -3.13048
    D5        0.98974   0.00171   0.00696  -0.01255  -0.00558   0.98416
    D6       -1.09257   0.00028   0.00550  -0.00762  -0.00211  -1.09468
    D7        1.08295  -0.00194   0.00081  -0.02284  -0.02206   1.06090
    D8       -1.10766   0.00187   0.00819  -0.00819   0.00001  -1.10765
    D9        3.09322   0.00043   0.00673  -0.00327   0.00348   3.09669
   D10        0.81729   0.00027   0.00181  -0.10489  -0.10305   0.71424
   D11       -2.36920   0.00127   0.00407  -0.10044  -0.09634  -2.46555
   D12        3.03857   0.00004  -0.00184  -0.11285  -0.11467   2.92390
   D13       -0.14792   0.00104   0.00042  -0.10840  -0.10796  -0.25588
   D14       -1.23753  -0.00057  -0.00359  -0.12327  -0.12691  -1.36444
   D15        1.85916   0.00044  -0.00133  -0.11882  -0.12020   1.73896
   D16       -1.70275  -0.00031   0.02805   0.28822   0.31635  -1.38640
   D17        0.33023   0.00044   0.03137   0.27773   0.30906   0.63929
   D18        2.45410   0.00071   0.03424   0.27819   0.31244   2.76654
   D19        2.35904   0.00001   0.03097   0.29339   0.32443   2.68347
   D20       -1.89117   0.00076   0.03428   0.28290   0.31715  -1.57403
   D21        0.23269   0.00103   0.03716   0.28336   0.32052   0.55322
   D22        0.38938   0.00024   0.03093   0.29298   0.32394   0.71331
   D23        2.42235   0.00099   0.03425   0.28249   0.31665   2.73900
   D24       -1.73697   0.00126   0.03712   0.28294   0.32003  -1.41694
   D25        3.08782   0.00048   0.00197  -0.00317  -0.00119   3.08663
   D26       -0.00936  -0.00038  -0.00017  -0.00736  -0.00753  -0.01689
   D27       -1.85634   0.00060  -0.05157  -0.15512  -0.20686  -2.06320
   D28       -0.93814   0.00006  -0.03605  -0.19059  -0.22667  -1.16481
   D29        1.74442   0.00039  -0.05340  -0.16627  -0.21973   1.52468
   D30        2.28225   0.00091  -0.04358  -0.14857  -0.19202   2.09023
   D31       -3.08273   0.00037  -0.02806  -0.18405  -0.21184   2.98862
   D32       -0.40018   0.00070  -0.04541  -0.15973  -0.20489  -0.60507
   D33        0.29300  -0.00016  -0.05142  -0.16278  -0.21441   0.07859
   D34        1.21121  -0.00070  -0.03590  -0.19826  -0.23423   0.97698
   D35       -2.38942  -0.00036  -0.05325  -0.17394  -0.22729  -2.61671
   D36       -0.04614  -0.00021   0.00039   0.02439   0.02479  -0.02135
   D37        3.12721  -0.00010   0.00120   0.01758   0.01876  -3.13722
   D38        2.87552  -0.00136  -0.00471  -0.01777  -0.02219   2.85333
   D39       -0.14038   0.00021  -0.00259  -0.00480  -0.00740  -0.14778
   D40       -1.54601  -0.00003   0.00169  -0.01775  -0.01613  -1.56214
   D41        2.36903   0.00001   0.00541  -0.04492  -0.03956   2.32947
   D42       -0.80184  -0.00010   0.00464  -0.03861  -0.03398  -0.83582
   D43       -1.83394   0.00007   0.00572  -0.04696  -0.04128  -1.87522
   D44        1.27837  -0.00004   0.00495  -0.04065  -0.03570   1.24267
   D45        0.28058   0.00006   0.00340  -0.03606  -0.03272   0.24786
   D46       -2.89029  -0.00005   0.00263  -0.02975  -0.02714  -2.91743
   D47        1.06856  -0.00002   0.00006  -0.01192  -0.01186   1.05670
   D48       -1.00709  -0.00003  -0.00016  -0.01130  -0.01146  -1.01855
   D49       -3.10165  -0.00007   0.00051  -0.01340  -0.01289  -3.11453
   D50       -0.99854  -0.00001  -0.00074  -0.00614  -0.00692  -1.00546
   D51       -3.07420  -0.00002  -0.00096  -0.00552  -0.00651  -3.08071
   D52        1.11444  -0.00006  -0.00029  -0.00762  -0.00795   1.10649
   D53       -3.06850  -0.00003   0.00205  -0.01821  -0.01612  -3.08462
   D54        1.13903  -0.00004   0.00183  -0.01758  -0.01571   1.12332
   D55       -0.95552  -0.00008   0.00250  -0.01969  -0.01715  -0.97267
   D56       -0.34336   0.00018  -0.00828   0.04957   0.04129  -0.30207
   D57        1.70436   0.00010  -0.00754   0.04568   0.03815   1.74251
   D58       -2.42596   0.00019  -0.00610   0.03638   0.03026  -2.39571
   D59        1.71361   0.00013  -0.00678   0.03986   0.03307   1.74668
   D60       -2.52185   0.00005  -0.00604   0.03598   0.02994  -2.49191
   D61       -0.36899   0.00015  -0.00459   0.02667   0.02204  -0.34695
   D62       -2.47370   0.00012  -0.00938   0.05304   0.04367  -2.43003
   D63       -0.42597   0.00004  -0.00864   0.04916   0.04053  -0.38544
   D64        1.72688   0.00013  -0.00719   0.03985   0.03263   1.75952
   D65        0.01400  -0.00003   0.00029  -0.00028   0.00002   0.01402
   D66       -3.09818   0.00007   0.00109  -0.00670  -0.00563  -3.10380
   D67       -0.64255   0.00025  -0.01182   0.02065   0.00889  -0.63366
   D68        0.29052  -0.00019   0.00422  -0.01443  -0.01018   0.28034
   D69        2.95816  -0.00014   0.00551  -0.00382   0.00175   2.95991
   D70       -2.76794   0.00041  -0.01058   0.01472   0.00414  -2.76380
   D71       -1.83487  -0.00003   0.00546  -0.02036  -0.01493  -1.84979
   D72        0.83277   0.00002   0.00675  -0.00975  -0.00299   0.82978
   D73        1.51906   0.00025  -0.01194   0.01549   0.00357   1.52263
   D74        2.45213  -0.00019   0.00410  -0.01960  -0.01550   2.43663
   D75       -1.16342  -0.00014   0.00539  -0.00898  -0.00357  -1.16698
         Item               Value     Threshold  Converged?
 Maximum Force            0.007220     0.000450     NO 
 RMS     Force            0.001104     0.000300     NO 
 Maximum Displacement     0.803419     0.001800     NO 
 RMS     Displacement     0.189475     0.001200     NO 
 Predicted change in Energy=-1.652897D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 12:41:11 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.007241    1.271098    2.325735
      2          6           0       -2.303176    0.988909    1.005995
      3          1           0       -3.985770    0.807110    2.343408
      4          1           0       -3.130504    2.342053    2.445160
      5          1           0       -2.429056    0.892119    3.162734
      6          6           0       -2.096956   -0.485529    0.738100
      7          7           0       -1.005337    1.675318    0.886515
      8          1           0       -2.927308    1.338972    0.185485
      9          1           0       -1.165978    2.639165    0.632341
     10          1           0       -0.540816    1.692783    1.786255
     11          8           0       -3.122588   -1.229070    1.066731
     12          1           0       -2.957667   -2.147993    0.830831
     13          8           0       -1.091778   -0.934893    0.227447
     14          1           0        3.448979   -1.021052   -1.191864
     15          8           0        1.684286    0.397199    0.976814
     16          1           0        2.686588   -3.062336    0.002761
     17          6           0        2.450821   -1.060395   -0.767274
     18          6           0        2.506141   -0.422115    0.598172
     19          6           0        2.010950   -2.518274   -0.646675
     20          8           0        3.485634   -0.838818    1.346082
     21          1           0        2.036126   -2.978523   -1.628814
     22          1           0        3.455954   -0.426390    2.216454
     23          1           0        2.003826    0.358996   -2.191685
     24          7           0        1.508009   -0.276084   -1.582174
     25          1           0        0.973035   -0.881295   -2.188516
     26          1           0        1.003218   -2.586342   -0.249189
     27         29           0        0.246485    0.839509   -0.459650
     28         17           0       -0.568667    2.028388   -2.234588
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522186   0.000000
     3  H    1.083105   2.157046   0.000000
     4  H    1.084620   2.141650   1.760081   0.000000
     5  H    1.085583   2.162576   1.761216   1.763307   0.000000
     6  C    2.536719   1.512700   2.795630   3.460852   2.808390
     7  N    2.498473   1.473031   3.429185   2.718501   2.796703
     8  H    2.142817   1.088725   2.461676   2.480643   3.051548
     9  H    2.851217   2.038671   3.772983   2.689600   3.324217
    10  H    2.559709   2.051867   3.600354   2.749944   2.470062
    11  O    2.801648   2.365281   2.553627   3.827930   3.061642
    12  H    3.731940   3.209235   3.475271   4.774562   3.867748
    13  O    3.596972   2.403047   3.985857   4.451183   3.707047
    14  H    7.701314   6.477485   8.433020   8.235777   7.561352
    15  O    4.959205   4.031231   5.846806   5.396360   4.684311
    16  H    7.522935   6.505137   8.060496   8.307304   7.196732
    17  C    6.692757   5.472167   7.388749   7.283376   6.562809
    18  C    6.020699   5.028602   6.833868   6.543986   5.714923
    19  C    6.955343   5.800287   7.480603   7.721190   6.771708
    20  O    6.897021   6.080014   7.715285   7.422884   6.424946
    21  H    7.689817   6.443002   8.146950   8.461670   7.607801
    22  H    6.683285   6.052756   7.544329   7.148288   6.104691
    23  H    6.808069   5.401130   7.526163   7.196818   6.971690
    24  N    6.168712   4.777443   6.838502   6.677564   6.275295
    25  H    6.391702   4.943290   6.926672   6.978535   6.584458
    26  H    6.131383   5.028931   6.567121   6.973970   5.959984
    27  Cu   4.304808   2.944691   5.076432   4.701023   4.503659
    28  Cl   5.226535   3.819740   5.841759   5.344290   5.820931
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.425474   0.000000
     8  H    2.079345   2.073294   0.000000
     9  H    3.262149   1.009658   2.234382   0.000000
    10  H    2.874934   1.012727   2.895340   1.618018   0.000000
    11  O    1.308729   3.598708   2.722052   4.356633   3.964907
    12  H    1.874355   4.293297   3.546311   5.115313   4.637409
    13  O    1.213704   2.693520   2.922567   3.597685   3.104533
    14  H    5.896520   5.606336   6.937135   6.166259   5.670323
    15  O    3.890243   2.979230   4.772834   3.642674   2.699039
    16  H    5.482969   6.070972   7.135876   6.909830   6.017320
    17  C    4.824821   4.707883   5.965650   5.359748   4.801082
    18  C    4.605660   4.100346   5.726614   4.780905   3.894648
    19  C    4.787958   5.388402   6.321173   6.190955   5.492145
    20  O    5.626702   5.167292   6.871360   5.851777   4.776512
    21  H    5.375841   6.102099   6.824084   6.850161   6.334384
    22  H    5.746637   5.107742   6.927292   5.767954   4.544242
    23  H    5.110115   4.501453   5.561238   4.818915   4.906953
    24  N    4.292239   4.027319   5.040344   4.533537   4.406862
    25  H    4.259877   4.461618   5.077218   4.992619   4.971562
    26  H    3.872884   4.846222   5.571900   5.726118   4.983772
    27  Cu   2.946531   2.019355   3.276984   2.535006   2.528242
    28  Cl   4.182382   3.171217   3.448947   2.991506   4.034920
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962947   0.000000
    13  O    2.217008   2.305911   0.000000
    14  H    6.951979   6.812225   4.758187   0.000000
    15  O    5.075320   5.295946   3.168999   3.135083   0.000000
    16  H    6.183803   5.777486   4.341952   2.484996   3.731189
    17  C    5.869830   5.743566   3.681743   1.085424   2.398749
    18  C    5.705551   5.734630   3.653136   2.109953   1.220692
    19  C    5.563364   5.196854   3.591393   2.146353   3.352970
    20  O    6.625627   6.595116   4.713097   2.544744   2.215616
    21  H    6.077736   5.628286   4.172039   2.453318   4.278853
    22  H    6.726320   6.783687   4.989649   3.459812   2.313831
    23  H    6.278483   6.327481   4.136316   2.234423   3.184800
    24  N    5.419161   5.410074   3.235375   2.115345   2.651943
    25  H    5.243253   5.115799   3.178553   2.672667   3.487082
    26  H    4.538294   4.128827   2.709885   3.052952   3.296734
    27  Cu   4.237866   4.566957   2.326275   3.775420   2.079985
    28  Cl   5.294549   5.704934   3.887968   5.150519   4.248491
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157848   0.000000
    18  C    2.712535   1.508279   0.000000
    19  C    1.083631   1.527561   2.487719   0.000000
    20  O    2.717907   2.363516   1.300930   2.994386   0.000000
    21  H    1.758454   2.143231   3.422806   1.084924   3.940738
    22  H    3.527120   3.211679   1.876433   3.829037   0.963600
    23  H    4.121561   2.059957   2.940367   3.265852   4.018247
    24  N    3.415299   1.472447   2.402395   2.481033   3.578038
    25  H    3.534812   2.058120   3.213548   2.476740   4.336859
    26  H    1.767422   2.166213   2.767793   1.085427   3.429449
    27  Cu   4.625183   2.926322   2.795841   3.797765   4.070570
    28  Cl   6.443437   4.561896   4.846023   5.463335   6.122045
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.828600   0.000000
    23  H    3.384805   4.707143   0.000000
    24  N    2.753954   4.271611   1.010279   0.000000
    25  H    2.416980   5.076966   1.612719   1.010014   0.000000
    26  H    1.767503   4.093984   3.667359   2.714582   2.582457
    27  Cu   4.375743   4.366317   2.513779   2.023870   2.545195
    28  Cl   5.676360   6.483462   3.066990   3.169987   3.293208
                   26         27         28
    26  H    0.000000
    27  Cu   3.514739   0.000000
    28  Cl   5.263873   2.286550   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.51D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.630647   -1.228239   -1.052252
      2          6           0        2.615560   -0.378042   -0.301375
      3          1           0        4.400412   -1.586754   -0.379909
      4          1           0        4.099033   -0.629003   -1.825512
      5          1           0        3.151439   -2.083870   -1.517813
      6          6           0        1.915270   -1.122849    0.813577
      7          7           0        1.596447    0.216487   -1.183285
      8          1           0        3.131980    0.444238    0.191057
      9          1           0        1.988901    1.028126   -1.637852
     10          1           0        1.357660   -0.434435   -1.921456
     11          8           0        2.707573   -1.901071    1.505963
     12          1           0        2.222985   -2.311296    2.229950
     13          8           0        0.737540   -0.981963    1.070833
     14          1           0       -3.800772    0.242889    0.333400
     15          8           0       -1.275077   -0.561589   -1.340643
     16          1           0       -3.471500   -2.023671    1.297503
     17          6           0       -2.797634   -0.149685    0.466607
     18          6           0       -2.368783   -0.769356   -0.839915
     19          6           0       -2.812048   -1.207601    1.568446
     20          8           0       -3.250772   -1.563882   -1.372121
     21          1           0       -3.181192   -0.759719    2.485067
     22          1           0       -2.915394   -1.958167   -2.184885
     23          1           0       -2.242773    1.833354    0.522353
     24          7           0       -1.850689    0.936045    0.770888
     25          1           0       -1.666034    0.979422    1.762931
     26          1           0       -1.814486   -1.598679    1.741878
     27         29           0       -0.102896    0.751777   -0.232764
     28         17           0        0.650073    2.834763    0.335143
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6456796      0.3792077      0.3117856
 Leave Link  202 at Mon Aug  2 12:41:11 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.9811884631 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2155
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.03%
 GePol: Cavity surface area                          =    291.906 Ang**2
 GePol: Cavity volume                                =    304.946 Ang**3
 Leave Link  301 at Mon Aug  2 12:41:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.57D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 12:41:12 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 12:41:12 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999635   -0.025181    0.002897    0.009361 Ang=  -3.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05883402029    
 Leave Link  401 at Mon Aug  2 12:41:21 2021, MaxMem=  4294967296 cpu:       129.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13932075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2136.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.78D-15 for   1277    737.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2136.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.24D-10 for   1678   1653.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for     17.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1812    274.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    629.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.10D-15 for   2148    396.
 E= -2747.51798112119    
 DIIS: error= 1.15D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51798112119     IErMin= 1 ErrMin= 1.15D-02
 ErrMax= 1.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-01 BMatP= 3.70D-01
 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.71D-02 MaxDP=1.35D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.69D-02    CP:  1.50D+00
 E= -2745.33264403075     Delta-E=        2.185337090441 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.05D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51798112119     IErMin= 1 ErrMin= 1.15D-02
 ErrMax= 7.05D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D+01 BMatP= 3.70D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.184D-01
 Coeff:      0.982D+00 0.184D-01
 Gap=    -0.158 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=2.08D+01 DE= 2.19D+00 OVMax= 4.78D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.28D-03    CP:  1.06D+00 -6.82D-02
 E= -2747.59462166848     Delta-E=       -2.261977637736 Rises=F Damp=F
 DIIS: error= 3.20D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59462166848     IErMin= 3 ErrMin= 3.20D-03
 ErrMax= 3.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-02 BMatP= 3.70D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-01 0.330D-01 0.101D+01
 Coeff:     -0.441D-01 0.330D-01 0.101D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.06D-03 MaxDP=3.17D-01 DE=-2.26D+00 OVMax= 1.27D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.96D-03    CP:  1.04D+00 -4.60D-02  1.01D+00
 E= -2747.59991232514     Delta-E=       -0.005290656654 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59991232514     IErMin= 4 ErrMin= 3.81D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-03 BMatP= 3.11D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-01 0.304D-02 0.119D+00 0.895D+00
 Coeff:     -0.167D-01 0.304D-02 0.119D+00 0.895D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.27D-04 MaxDP=1.01D-01 DE=-5.29D-03 OVMax= 5.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.20D-04    CP:  1.03D+00 -4.31D-02  1.00D+00  1.14D+00
 E= -2747.60014492766     Delta-E=       -0.000232602523 Rises=F Damp=F
 DIIS: error= 2.69D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60014492766     IErMin= 5 ErrMin= 2.69D-04
 ErrMax= 2.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.70D-04 BMatP= 1.08D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-02-0.958D-03 0.946D-02 0.430D+00 0.568D+00
 Coeff:     -0.612D-02-0.958D-03 0.946D-02 0.430D+00 0.568D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=2.30D-02 DE=-2.33D-04 OVMax= 3.23D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.03D+00 -4.42D-02  1.01D+00  1.12D+00  9.06D-01
 E= -2747.60028295117     Delta-E=       -0.000138023513 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60028295117     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-05 BMatP= 6.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-02-0.915D-03 0.283D-02 0.517D-01 0.198D+00 0.750D+00
 Coeff:     -0.192D-02-0.915D-03 0.283D-02 0.517D-01 0.198D+00 0.750D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.28D-04 MaxDP=2.51D-02 DE=-1.38D-04 OVMax= 2.50D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.37D-05    CP:  1.04D+00 -4.53D-02  1.01D+00  1.08D+00  8.53D-01
                    CP:  1.12D+00
 E= -2747.60031062371     Delta-E=       -0.000027672540 Rises=F Damp=F
 DIIS: error= 8.27D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60031062371     IErMin= 7 ErrMin= 8.27D-05
 ErrMax= 8.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-05 BMatP= 7.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-04-0.138D-03 0.510D-02-0.690D-01-0.598D-01 0.234D+00
 Coeff-Com:  0.890D+00
 Coeff:     -0.488D-04-0.138D-03 0.510D-02-0.690D-01-0.598D-01 0.234D+00
 Coeff:      0.890D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.36D-02 DE=-2.77D-05 OVMax= 2.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.75D-05    CP:  1.04D+00 -4.62D-02  1.02D+00  1.05D+00  8.30D-01
                    CP:  1.27D+00  1.32D+00
 E= -2747.60032826861     Delta-E=       -0.000017644895 Rises=F Damp=F
 DIIS: error= 8.73D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60032826861     IErMin= 7 ErrMin= 8.27D-05
 ErrMax= 8.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.04D-06 BMatP= 1.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-03 0.867D-04-0.145D-02-0.148D-01-0.393D-01-0.928D-01
 Coeff-Com:  0.171D+00 0.977D+00
 Coeff:      0.357D-03 0.867D-04-0.145D-02-0.148D-01-0.393D-01-0.928D-01
 Coeff:      0.171D+00 0.977D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=3.65D-03 DE=-1.76D-05 OVMax= 2.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.04D+00 -4.61D-02  1.02D+00  1.05D+00  8.44D-01
                    CP:  1.29D+00  1.41D+00  1.30D+00
 E= -2747.60034170947     Delta-E=       -0.000013440858 Rises=F Damp=F
 DIIS: error= 7.43D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60034170947     IErMin= 9 ErrMin= 7.43D-05
 ErrMax= 7.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-06 BMatP= 8.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D-04 0.841D-04-0.172D-02 0.302D-01 0.241D-01-0.121D+00
 Coeff-Com: -0.501D+00-0.254D-01 0.159D+01
 Coeff:      0.949D-04 0.841D-04-0.172D-02 0.302D-01 0.241D-01-0.121D+00
 Coeff:     -0.501D+00-0.254D-01 0.159D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=4.36D-03 DE=-1.34D-05 OVMax= 5.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  1.04D+00 -4.62D-02  1.02D+00  1.05D+00  8.37D-01
                    CP:  1.33D+00  1.56D+00  1.84D+00  1.92D+00
 E= -2747.60036124114     Delta-E=       -0.000019531674 Rises=F Damp=F
 DIIS: error= 6.15D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60036124114     IErMin=10 ErrMin= 6.15D-05
 ErrMax= 6.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-06 BMatP= 5.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-03-0.655D-04 0.254D-02 0.136D-01 0.395D-01 0.732D-01
 Coeff-Com: -0.313D+00-0.116D+01 0.412D+00 0.194D+01
 Coeff:     -0.302D-03-0.655D-04 0.254D-02 0.136D-01 0.395D-01 0.732D-01
 Coeff:     -0.313D+00-0.116D+01 0.412D+00 0.194D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.70D-05 MaxDP=5.35D-03 DE=-1.95D-05 OVMax= 9.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.29D-01
                    CP:  1.38D+00  1.71D+00  2.57D+00  3.00D+00  2.67D+00
 E= -2747.60038363581     Delta-E=       -0.000022394674 Rises=F Damp=F
 DIIS: error= 2.90D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60038363581     IErMin=11 ErrMin= 2.90D-05
 ErrMax= 2.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-06 BMatP= 3.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03-0.605D-04-0.182D-03-0.199D-02 0.159D-01 0.926D-01
 Coeff-Com:  0.124D+00-0.485D+00-0.617D+00 0.813D+00 0.106D+01
 Coeff:     -0.156D-03-0.605D-04-0.182D-03-0.199D-02 0.159D-01 0.926D-01
 Coeff:      0.124D+00-0.485D+00-0.617D+00 0.813D+00 0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=2.58D-03 DE=-2.24D-05 OVMax= 5.01D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.28D-01
                    CP:  1.37D+00  1.72D+00  2.51D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00
 E= -2747.60038872149     Delta-E=       -0.000005085676 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60038872149     IErMin=12 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-07 BMatP= 1.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.615D-05-0.200D-02-0.165D-02 0.219D-02 0.310D-01
 Coeff-Com:  0.161D+00 0.686D-01-0.440D+00-0.123D+00 0.480D+00 0.823D+00
 Coeff:      0.192D-04-0.615D-05-0.200D-02-0.165D-02 0.219D-02 0.310D-01
 Coeff:      0.161D+00 0.686D-01-0.440D+00-0.123D+00 0.480D+00 0.823D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.03D-05 MaxDP=2.49D-03 DE=-5.09D-06 OVMax= 1.62D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.72D-06    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.27D-01
                    CP:  1.36D+00  1.68D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.52D+00
 E= -2747.60038938400     Delta-E=       -0.000000662513 Rises=F Damp=F
 DIIS: error= 4.52D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60038938400     IErMin=13 ErrMin= 4.52D-06
 ErrMax= 4.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-07 BMatP= 5.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-04 0.140D-04-0.126D-02 0.107D-03-0.122D-02-0.496D-02
 Coeff-Com:  0.321D-01 0.102D+00-0.200D-01-0.184D+00-0.105D+00 0.288D+00
 Coeff-Com:  0.894D+00
 Coeff:      0.750D-04 0.140D-04-0.126D-02 0.107D-03-0.122D-02-0.496D-02
 Coeff:      0.321D-01 0.102D+00-0.200D-01-0.184D+00-0.105D+00 0.288D+00
 Coeff:      0.894D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.63D-03 DE=-6.63D-07 OVMax= 5.36D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.26D-01
                    CP:  1.36D+00  1.65D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.72D+00  1.78D+00
 E= -2747.60038948492     Delta-E=       -0.000000100919 Rises=F Damp=F
 DIIS: error= 3.11D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60038948492     IErMin=14 ErrMin= 3.11D-06
 ErrMax= 3.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04 0.193D-05-0.826D-04 0.289D-03 0.412D-03-0.190D-02
 Coeff-Com: -0.222D-01-0.216D-01 0.653D-01 0.325D-01-0.102D+00-0.122D+00
 Coeff-Com:  0.169D+00 0.100D+01
 Coeff:      0.222D-04 0.193D-05-0.826D-04 0.289D-03 0.412D-03-0.190D-02
 Coeff:     -0.222D-01-0.216D-01 0.653D-01 0.325D-01-0.102D+00-0.122D+00
 Coeff:      0.169D+00 0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.44D-06 MaxDP=9.96D-04 DE=-1.01D-07 OVMax= 1.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.29D-01
                    CP:  1.36D+00  1.64D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.80D+00  2.17D+00  1.39D+00
 E= -2747.60038950590     Delta-E=       -0.000000020974 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60038950590     IErMin=15 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-09 BMatP= 2.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-05-0.607D-06 0.304D-03-0.214D-03 0.500D-04 0.479D-03
 Coeff-Com: -0.138D-01-0.311D-01 0.259D-01 0.543D-01-0.121D-01-0.109D+00
 Coeff-Com: -0.138D+00 0.386D+00 0.837D+00
 Coeff:     -0.652D-05-0.607D-06 0.304D-03-0.214D-03 0.500D-04 0.479D-03
 Coeff:     -0.138D-01-0.311D-01 0.259D-01 0.543D-01-0.121D-01-0.109D+00
 Coeff:     -0.138D+00 0.386D+00 0.837D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=5.33D-04 DE=-2.10D-08 OVMax= 5.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.87D-07    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.29D-01
                    CP:  1.36D+00  1.64D+00  1.98D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.84D+00  2.33D+00  1.60D+00  1.51D+00
 E= -2747.60038951583     Delta-E=       -0.000000009934 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60038951583     IErMin=16 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-09 BMatP= 7.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-05-0.997D-06 0.142D-04-0.141D-04-0.313D-03-0.467D-03
 Coeff-Com:  0.763D-02 0.163D-01-0.183D-01-0.269D-01 0.277D-01 0.534D-01
 Coeff-Com: -0.268D-01-0.356D+00-0.124D+00 0.145D+01
 Coeff:     -0.699D-05-0.997D-06 0.142D-04-0.141D-04-0.313D-03-0.467D-03
 Coeff:      0.763D-02 0.163D-01-0.183D-01-0.269D-01 0.277D-01 0.534D-01
 Coeff:     -0.268D-01-0.356D+00-0.124D+00 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=5.11D-04 DE=-9.93D-09 OVMax= 8.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.29D-01
                    CP:  1.36D+00  1.64D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.86D+00  2.42D+00  1.72D+00  1.99D+00
                    CP:  2.44D+00
 E= -2747.60038952634     Delta-E=       -0.000000010506 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60038952634     IErMin=17 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-09 BMatP= 3.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05-0.117D-06-0.262D-03 0.224D-03-0.932D-04-0.622D-03
 Coeff-Com:  0.123D-01 0.308D-01-0.237D-01-0.531D-01 0.143D-01 0.101D+00
 Coeff-Com:  0.116D+00-0.399D+00-0.756D+00 0.221D+00 0.174D+01
 Coeff:      0.349D-05-0.117D-06-0.262D-03 0.224D-03-0.932D-04-0.622D-03
 Coeff:      0.123D-01 0.308D-01-0.237D-01-0.531D-01 0.143D-01 0.101D+00
 Coeff:      0.116D+00-0.399D+00-0.756D+00 0.221D+00 0.174D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=5.95D-04 DE=-1.05D-08 OVMax= 1.41D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.30D-01
                    CP:  1.36D+00  1.65D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.88D+00  2.48D+00  1.82D+00  2.66D+00
                    CP:  3.00D+00  2.57D+00
 E= -2747.60038953838     Delta-E=       -0.000000012042 Rises=F Damp=F
 DIIS: error= 8.32D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60038953838     IErMin=18 ErrMin= 8.32D-07
 ErrMax= 8.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.41D-10 BMatP= 2.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-05 0.537D-06-0.819D-04 0.512D-04 0.213D-03 0.392D-03
 Coeff-Com: -0.201D-02-0.408D-02 0.438D-02 0.658D-02-0.119D-01-0.105D-01
 Coeff-Com:  0.467D-01 0.138D+00-0.104D+00-0.946D+00 0.434D+00 0.145D+01
 Coeff:      0.522D-05 0.537D-06-0.819D-04 0.512D-04 0.213D-03 0.392D-03
 Coeff:     -0.201D-02-0.408D-02 0.438D-02 0.658D-02-0.119D-01-0.105D-01
 Coeff:      0.467D-01 0.138D+00-0.104D+00-0.946D+00 0.434D+00 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=4.26D-04 DE=-1.20D-08 OVMax= 1.31D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.36D-07    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.31D-01
                    CP:  1.37D+00  1.65D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.89D+00  2.47D+00  1.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.26D+00
 E= -2747.60038954370     Delta-E=       -0.000000005319 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60038954370     IErMin=19 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 9.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.792D-06 0.654D-07 0.803D-04-0.958D-04-0.158D-05 0.222D-03
 Coeff-Com: -0.329D-02-0.871D-02 0.644D-02 0.148D-01-0.360D-02-0.279D-01
 Coeff-Com: -0.315D-01 0.112D+00 0.216D+00-0.719D-01-0.487D+00 0.121D-01
 Coeff-Com:  0.127D+01
 Coeff:     -0.792D-06 0.654D-07 0.803D-04-0.958D-04-0.158D-05 0.222D-03
 Coeff:     -0.329D-02-0.871D-02 0.644D-02 0.148D-01-0.360D-02-0.279D-01
 Coeff:     -0.315D-01 0.112D+00 0.216D+00-0.719D-01-0.487D+00 0.121D-01
 Coeff:      0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.47D-04 DE=-5.32D-09 OVMax= 4.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.04D+00 -4.64D-02  1.02D+00  1.04D+00  8.31D-01
                    CP:  1.37D+00  1.66D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.90D+00  2.46D+00  1.82D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.72D+00  1.57D+00
 E= -2747.60038954438     Delta-E=       -0.000000000678 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60038954438     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-11 BMatP= 1.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05-0.102D-06 0.319D-04-0.214D-04-0.210D-04-0.598D-06
 Coeff-Com: -0.228D-03-0.138D-02 0.555D-03 0.226D-02 0.147D-02-0.453D-02
 Coeff-Com: -0.168D-01-0.662D-02 0.678D-01 0.179D+00-0.181D+00-0.295D+00
 Coeff-Com:  0.234D+00 0.102D+01
 Coeff:     -0.123D-05-0.102D-06 0.319D-04-0.214D-04-0.210D-04-0.598D-06
 Coeff:     -0.228D-03-0.138D-02 0.555D-03 0.226D-02 0.147D-02-0.453D-02
 Coeff:     -0.168D-01-0.662D-02 0.678D-01 0.179D+00-0.181D+00-0.295D+00
 Coeff:      0.234D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=3.36D-05 DE=-6.78D-10 OVMax= 1.17D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60038954429     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60038954438     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-11 BMatP= 4.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-08-0.212D-04 0.337D-04-0.214D-05-0.870D-04 0.108D-02
 Coeff-Com:  0.267D-02-0.204D-02-0.456D-02 0.154D-02 0.852D-02 0.651D-02
 Coeff-Com: -0.429D-01-0.570D-01 0.818D-01 0.119D+00-0.970D-01-0.372D+00
 Coeff-Com:  0.303D+00 0.105D+01
 Coeff:      0.721D-08-0.212D-04 0.337D-04-0.214D-05-0.870D-04 0.108D-02
 Coeff:      0.267D-02-0.204D-02-0.456D-02 0.154D-02 0.852D-02 0.651D-02
 Coeff:     -0.429D-01-0.570D-01 0.818D-01 0.119D+00-0.970D-01-0.372D+00
 Coeff:      0.303D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=4.01D-05 DE= 8.37D-11 OVMax= 5.42D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00
 E= -2747.60038954434     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 8.16D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60038954438     IErMin=20 ErrMin= 8.16D-08
 ErrMax= 8.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.21D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-05 0.930D-05 0.879D-05 0.371D-04 0.172D-03 0.483D-03
 Coeff-Com: -0.498D-03-0.835D-03 0.879D-04 0.206D-02 0.423D-02-0.360D-02
 Coeff-Com: -0.215D-01-0.320D-01 0.552D-01 0.569D-01-0.931D-01-0.216D+00
 Coeff-Com:  0.121D+00 0.113D+01
 Coeff:     -0.975D-05 0.930D-05 0.879D-05 0.371D-04 0.172D-03 0.483D-03
 Coeff:     -0.498D-03-0.835D-03 0.879D-04 0.206D-02 0.423D-02-0.360D-02
 Coeff:     -0.215D-01-0.320D-01 0.552D-01 0.569D-01-0.931D-01-0.216D+00
 Coeff:      0.121D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=3.24D-05 DE=-4.37D-11 OVMax= 1.96D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.73D-08    CP:  1.00D+00  1.63D+00
 E= -2747.60038954437     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 6.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60038954438     IErMin=20 ErrMin= 6.17D-08
 ErrMax= 6.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-12 BMatP= 5.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-05-0.381D-06 0.173D-04-0.121D-03-0.287D-03 0.222D-03
 Coeff-Com:  0.445D-03-0.291D-03-0.791D-03 0.788D-03 0.814D-02 0.457D-02
 Coeff-Com: -0.325D-01-0.826D-02 0.444D-01 0.697D-01-0.131D+00-0.274D+00
 Coeff-Com:  0.164D+00 0.115D+01
 Coeff:     -0.512D-05-0.381D-06 0.173D-04-0.121D-03-0.287D-03 0.222D-03
 Coeff:      0.445D-03-0.291D-03-0.791D-03 0.788D-03 0.814D-02 0.457D-02
 Coeff:     -0.325D-01-0.826D-02 0.444D-01 0.697D-01-0.131D+00-0.274D+00
 Coeff:      0.164D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.35D-08 MaxDP=1.49D-05 DE=-3.37D-11 OVMax= 1.74D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.99D+00  1.39D+00
 E= -2747.60038954435     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60038954438     IErMin=20 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-12 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-05-0.366D-04 0.774D-04 0.226D-03-0.247D-04-0.385D-03
 Coeff-Com:  0.689D-04 0.296D-03-0.346D-03-0.305D-02 0.379D-03 0.167D-01
 Coeff-Com: -0.477D-02-0.260D-01-0.374D-02 0.110D+00 0.316D-01-0.495D+00
 Coeff-Com: -0.232D+00 0.161D+01
 Coeff:     -0.580D-05-0.366D-04 0.774D-04 0.226D-03-0.247D-04-0.385D-03
 Coeff:      0.689D-04 0.296D-03-0.346D-03-0.305D-02 0.379D-03 0.167D-01
 Coeff:     -0.477D-02-0.260D-01-0.374D-02 0.110D+00 0.316D-01-0.495D+00
 Coeff:     -0.232D+00 0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.45D-05 DE= 2.00D-11 OVMax= 2.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  2.32D+00  1.90D+00  1.68D+00
 E= -2747.60038954438     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60038954438     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-05 0.115D-03 0.144D-03-0.238D-03-0.220D-03 0.301D-03
 Coeff-Com:  0.496D-03-0.808D-03-0.586D-02-0.235D-02 0.242D-01 0.440D-02
 Coeff-Com: -0.340D-01-0.475D-01 0.103D+00 0.202D+00-0.178D+00-0.891D+00
 Coeff-Com:  0.193D+00 0.163D+01
 Coeff:      0.598D-05 0.115D-03 0.144D-03-0.238D-03-0.220D-03 0.301D-03
 Coeff:      0.496D-03-0.808D-03-0.586D-02-0.235D-02 0.242D-01 0.440D-02
 Coeff:     -0.340D-01-0.475D-01 0.103D+00 0.202D+00-0.178D+00-0.891D+00
 Coeff:      0.193D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.84D-05 DE=-3.00D-11 OVMax= 2.70D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  2.69D+00  2.73D+00  1.91D+00  2.78D+00
 E= -2747.60038954435     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60038954438     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-13 BMatP= 8.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04-0.658D-04 0.476D-04 0.145D-03-0.460D-04-0.224D-03
 Coeff-Com: -0.270D-03 0.354D-03 0.113D-02-0.119D-02-0.110D-02 0.292D-02
 Coeff-Com:  0.387D-02-0.319D-01-0.590D-02 0.178D+00 0.727D-01-0.722D+00
 Coeff-Com:  0.809D-01 0.142D+01
 Coeff:     -0.335D-04-0.658D-04 0.476D-04 0.145D-03-0.460D-04-0.224D-03
 Coeff:     -0.270D-03 0.354D-03 0.113D-02-0.119D-02-0.110D-02 0.292D-02
 Coeff:      0.387D-02-0.319D-01-0.590D-02 0.178D+00 0.727D-01-0.722D+00
 Coeff:      0.809D-01 0.142D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.51D-08 MaxDP=1.02D-05 DE= 3.09D-11 OVMax= 1.83D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  2.93D+00  2.98D+00  2.35D+00  3.00D+00
                    CP:  1.23D+00
 E= -2747.60038954439     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 7.14D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60038954439     IErMin=20 ErrMin= 7.14D-09
 ErrMax= 7.14D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-13 BMatP= 3.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04-0.890D-05 0.108D-04-0.312D-04 0.619D-04 0.506D-03
 Coeff-Com:  0.141D-02-0.435D-04-0.870D-02-0.904D-04 0.132D-01 0.165D-01
 Coeff-Com: -0.524D-01-0.717D-01 0.159D+00 0.367D+00-0.422D+00-0.641D+00
 Coeff-Com:  0.692D+00 0.946D+00
 Coeff:     -0.166D-04-0.890D-05 0.108D-04-0.312D-04 0.619D-04 0.506D-03
 Coeff:      0.141D-02-0.435D-04-0.870D-02-0.904D-04 0.132D-01 0.165D-01
 Coeff:     -0.524D-01-0.717D-01 0.159D+00 0.367D+00-0.422D+00-0.641D+00
 Coeff:      0.692D+00 0.946D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.61D-08 MaxDP=5.12D-06 DE=-4.09D-11 OVMax= 9.77D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.47D+00  3.00D+00
                    CP:  1.62D+00  1.62D+00
 E= -2747.60038954438     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.94D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60038954439     IErMin=20 ErrMin= 1.94D-09
 ErrMax= 1.94D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-14 BMatP= 1.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-05-0.126D-04-0.216D-04 0.359D-04 0.255D-03 0.647D-03
 Coeff-Com: -0.340D-03-0.380D-02 0.918D-03 0.520D-02 0.342D-02-0.149D-01
 Coeff-Com: -0.199D-01 0.364D-01 0.938D-01-0.419D-01-0.184D+00 0.277D-02
 Coeff-Com:  0.236D+00 0.885D+00
 Coeff:      0.240D-05-0.126D-04-0.216D-04 0.359D-04 0.255D-03 0.647D-03
 Coeff:     -0.340D-03-0.380D-02 0.918D-03 0.520D-02 0.342D-02-0.149D-01
 Coeff:     -0.199D-01 0.364D-01 0.938D-01-0.419D-01-0.184D+00 0.277D-02
 Coeff:      0.236D+00 0.885D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.61D-06 DE= 1.27D-11 OVMax= 1.77D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.96D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.47D+00  3.00D+00
                    CP:  1.71D+00  1.71D+00  1.45D+00
 E= -2747.60038954436     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 8.88D-10 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60038954439     IErMin=20 ErrMin= 8.88D-10
 ErrMax= 8.88D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-15 BMatP= 1.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.28D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.39D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.28D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.30D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.104D-03-0.113D-03 0.471D-03 0.189D-03-0.751D-03-0.103D-02
 Coeff-Com:  0.416D-02 0.287D-02-0.175D-01-0.190D-01 0.596D-01 0.241D-01
 Coeff-Com: -0.105D+00-0.666D-01 0.229D+00 0.890D+00
 Coeff:     -0.104D-03-0.113D-03 0.471D-03 0.189D-03-0.751D-03-0.103D-02
 Coeff:      0.416D-02 0.287D-02-0.175D-01-0.190D-01 0.596D-01 0.241D-01
 Coeff:     -0.105D+00-0.666D-01 0.229D+00 0.890D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.98D-09 MaxDP=4.38D-07 DE= 1.27D-11 OVMax= 5.26D-08

 Error on total polarization charges =  0.01433
 SCF Done:  E(UBHandHLYP) =  -2747.60038954     A.U. after   29 cycles
            NFock= 29  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739183968246D+03 PE=-9.656970423838D+03 EE= 2.595204877584D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 12:45:42 2021, MaxMem=  4294967296 cpu:      4146.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11939309D+03


 **** Warning!!: The largest beta MO coefficient is  0.13183279D+03

 Leave Link  801 at Mon Aug  2 12:45:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 12:45:44 2021, MaxMem=  4294967296 cpu:        23.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 12:45:44 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 12:50:15 2021, MaxMem=  4294967296 cpu:      4260.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 4.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-03 6.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-05 5.55D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 3.93D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-09 4.01D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-13 3.30D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-15 3.29D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D-15 3.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 13:08:16 2021, MaxMem=  4294967296 cpu:     17253.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Aug  2 13:08:25 2021, MaxMem=  4294967296 cpu:       138.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 13:08:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 13:12:01 2021, MaxMem=  4294967296 cpu:      3444.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.39190914D+00-3.10283309D+00-8.51787223D-01
 Polarizability= 1.70254194D+02 5.23873430D+00 1.54455931D+02
                -5.71588695D+00 1.92523450D+00 1.42575634D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000272793    0.000401944   -0.000187422
      2        6          -0.000885706    0.000481688   -0.000303408
      3        1          -0.000023221    0.000003192   -0.000152772
      4        1          -0.000065885    0.000027265   -0.000064916
      5        1           0.000203815   -0.000117853    0.000644388
      6        6           0.002330763   -0.000409523   -0.001117860
      7        7           0.001425150   -0.000608465    0.000542877
      8        1           0.000361213   -0.000272612    0.000039794
      9        1           0.000088602    0.000208491    0.000191954
     10        1          -0.000160683   -0.000357639   -0.000248892
     11        8          -0.001098533   -0.000371096    0.000546476
     12        1           0.000087342    0.000199100   -0.000074081
     13        8           0.000776850    0.002824241   -0.000562570
     14        1          -0.000060596    0.000179365    0.000043518
     15        8          -0.001038349    0.000499927   -0.000648745
     16        1          -0.000086513    0.000008619   -0.000010725
     17        6           0.000084948   -0.000083057    0.000051996
     18        6           0.000494536   -0.000623933    0.000110789
     19        6           0.000209256    0.000162878   -0.000176745
     20        8          -0.000313131    0.000086989   -0.000121840
     21        1          -0.000115544    0.000032514    0.000137783
     22        1           0.000048024    0.000022282    0.000041961
     23        1          -0.000032451    0.000102433   -0.000038251
     24        7           0.000421955    0.000167052    0.001186126
     25        1           0.000228406   -0.000086423   -0.000277104
     26        1          -0.000123859   -0.000049227    0.000111254
     27       29          -0.003063367   -0.001762256   -0.000551029
     28       17           0.000034183   -0.000665896    0.000887445
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003063367 RMS     0.000699208
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 13:12:02 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006555597 RMS     0.001130431
 Search for a local minimum.
 Step number   6 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11304D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.41D-04 DEPred=-1.65D-03 R= 5.69D-01
 TightC=F SS=  1.41D+00  RLast= 1.20D+00 DXNew= 2.4000D+00 3.5921D+00
 Trust test= 5.69D-01 RLast= 1.20D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00034   0.00074   0.00183   0.00230   0.00272
     Eigenvalues ---    0.00294   0.00317   0.00377   0.01065   0.01549
     Eigenvalues ---    0.01928   0.01988   0.02119   0.02481   0.03054
     Eigenvalues ---    0.03553   0.03709   0.03886   0.04078   0.04361
     Eigenvalues ---    0.04446   0.04649   0.04784   0.04800   0.04879
     Eigenvalues ---    0.04889   0.05054   0.05497   0.05779   0.05820
     Eigenvalues ---    0.06077   0.06173   0.07635   0.08345   0.08379
     Eigenvalues ---    0.09661   0.10908   0.12129   0.13308   0.13382
     Eigenvalues ---    0.13594   0.14346   0.15529   0.15651   0.16007
     Eigenvalues ---    0.16191   0.17145   0.18184   0.20138   0.20836
     Eigenvalues ---    0.25003   0.25217   0.26095   0.29241   0.30141
     Eigenvalues ---    0.31054   0.33742   0.33852   0.35915   0.36075
     Eigenvalues ---    0.36187   0.36323   0.36485   0.36535   0.36757
     Eigenvalues ---    0.37141   0.37329   0.46813   0.47716   0.47803
     Eigenvalues ---    0.47941   0.49085   0.51211   0.55191   0.55255
     Eigenvalues ---    0.60800   0.81559   0.89131
 RFO step:  Lambda=-6.67861724D-04 EMin= 3.36272249D-04
 Quintic linear search produced a step of -0.09703.
 Iteration  1 RMS(Cart)=  0.04936175 RMS(Int)=  0.00299080
 Iteration  2 RMS(Cart)=  0.00239786 RMS(Int)=  0.00021001
 Iteration  3 RMS(Cart)=  0.00001991 RMS(Int)=  0.00020994
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00020994
 ITry= 1 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87652   0.00008   0.00019  -0.00104  -0.00085   2.87567
    R2        2.04677   0.00002  -0.00002   0.00032   0.00030   2.04707
    R3        2.04963   0.00002  -0.00001  -0.00004  -0.00006   2.04958
    R4        2.05145   0.00065   0.00010   0.00166   0.00175   2.05321
    R5        2.85859  -0.00167  -0.00031   0.00015  -0.00016   2.85843
    R6        2.78363  -0.00308   0.00042  -0.00191  -0.00149   2.78213
    R7        2.05739  -0.00032  -0.00005  -0.00101  -0.00106   2.05633
    R8        2.47314   0.00101   0.00000  -0.00068  -0.00068   2.47246
    R9        2.29357  -0.00016  -0.00008   0.00067   0.00059   2.29416
   R10        1.90798   0.00014  -0.00019   0.00025   0.00006   1.90804
   R11        1.91378  -0.00030  -0.00013  -0.00074  -0.00088   1.91290
   R12        3.81603  -0.00174   0.00088  -0.00116  -0.00028   3.81574
   R13        1.81971  -0.00015  -0.00002   0.00004   0.00002   1.81972
   R14        2.05115  -0.00006  -0.00002  -0.00005  -0.00007   2.05109
   R15        2.30677   0.00022   0.00014   0.00017   0.00018   2.30696
   R16        3.93060  -0.00095  -0.00120  -0.00456  -0.00568   3.92492
   R17        2.04777  -0.00006   0.00000  -0.00013  -0.00013   2.04763
   R18        2.85023  -0.00026   0.00004  -0.00082  -0.00096   2.84927
   R19        2.88667  -0.00013   0.00006  -0.00058  -0.00052   2.88616
   R20        2.78252  -0.00005  -0.00016   0.00046   0.00033   2.78285
   R21        2.45840  -0.00028  -0.00009  -0.00068  -0.00077   2.45763
   R22        2.05021  -0.00014  -0.00001  -0.00035  -0.00036   2.04985
   R23        2.05116   0.00015  -0.00003   0.00048   0.00046   2.05162
   R24        1.82094   0.00005   0.00001   0.00010   0.00011   1.82105
   R25        1.90915   0.00007  -0.00002   0.00025   0.00023   1.90939
   R26        1.90865   0.00009  -0.00004   0.00015   0.00011   1.90876
   R27        3.82456  -0.00020   0.00048   0.00464   0.00524   3.82980
   R28        4.32095  -0.00105  -0.00211  -0.00833  -0.01044   4.31052
    A1        1.93115  -0.00027  -0.00040  -0.00105  -0.00146   1.92969
    A2        1.90824  -0.00008  -0.00026  -0.00062  -0.00088   1.90736
    A3        1.93628   0.00041   0.00062   0.00134   0.00196   1.93824
    A4        1.89496   0.00005   0.00002  -0.00080  -0.00079   1.89418
    A5        1.89552  -0.00002  -0.00023   0.00076   0.00053   1.89605
    A6        1.89688  -0.00009   0.00026   0.00036   0.00062   1.89750
    A7        1.97936   0.00361  -0.00056   0.00401   0.00346   1.98282
    A8        1.97302   0.00199   0.00003   0.00149   0.00152   1.97454
    A9        1.90567  -0.00115  -0.00105   0.00429   0.00324   1.90891
   A10        1.89623  -0.00586   0.00189  -0.01070  -0.00881   1.88742
   A11        1.83184   0.00022  -0.00119  -0.00067  -0.00185   1.82999
   A12        1.86934   0.00097   0.00082   0.00141   0.00221   1.87155
   A13        1.98500   0.00162  -0.00080   0.00372   0.00292   1.98792
   A14        2.15112  -0.00418   0.00096  -0.00597  -0.00501   2.14611
   A15        2.14640   0.00255  -0.00019   0.00230   0.00211   2.14851
   A16        1.90189   0.00184   0.00076   0.00409   0.00488   1.90677
   A17        1.91782   0.00201  -0.00006   0.00005  -0.00024   1.91759
   A18        1.99039  -0.00656   0.00364  -0.01791  -0.01435   1.97603
   A19        1.85477  -0.00096   0.00025   0.00085   0.00119   1.85596
   A20        1.90279   0.00271  -0.00269   0.02268   0.02009   1.92288
   A21        1.89131   0.00131  -0.00219  -0.00836  -0.01063   1.88068
   A22        1.92456  -0.00029   0.00023   0.00032   0.00055   1.92511
   A23        1.97568   0.00027   0.00019   0.00378   0.00415   1.97983
   A24        1.88080  -0.00001   0.00062  -0.00057   0.00001   1.88081
   A25        1.90740   0.00015   0.00010   0.00137   0.00146   1.90885
   A26        1.93160  -0.00005   0.00041  -0.00030   0.00017   1.93177
   A27        1.92087  -0.00010  -0.00056  -0.00076  -0.00123   1.91964
   A28        1.87454   0.00006  -0.00029   0.00005  -0.00028   1.87426
   A29        1.94730  -0.00006  -0.00027   0.00015  -0.00017   1.94713
   A30        2.14142  -0.00028  -0.00024  -0.00199  -0.00231   2.13911
   A31        2.14549   0.00005   0.00004   0.00014   0.00022   2.14571
   A32        1.99602   0.00023   0.00019   0.00187   0.00210   1.99812
   A33        1.92511   0.00003   0.00016   0.00005   0.00020   1.92531
   A34        1.89133  -0.00001  -0.00006   0.00018   0.00011   1.89145
   A35        1.90489  -0.00006   0.00002  -0.00087  -0.00085   1.90404
   A36        1.90363   0.00009   0.00003   0.00126   0.00129   1.90492
   A37        1.93489   0.00001  -0.00005   0.00019   0.00015   1.93504
   A38        1.90334  -0.00006  -0.00011  -0.00081  -0.00091   1.90243
   A39        1.93799   0.00007   0.00013  -0.00028  -0.00015   1.93784
   A40        1.93316   0.00007   0.00025  -0.00171  -0.00137   1.93180
   A41        1.93074  -0.00009   0.00025  -0.00198  -0.00187   1.92886
   A42        1.96684  -0.00005  -0.00044  -0.00055  -0.00091   1.96593
   A43        1.84880  -0.00007   0.00000  -0.00140  -0.00140   1.84740
   A44        1.86923  -0.00011  -0.00074   0.00054  -0.00018   1.86905
   A45        1.91040   0.00025   0.00069   0.00520   0.00582   1.91622
   A46        1.62698  -0.00054   0.00146  -0.03002  -0.02934   1.59763
   A47        2.96413  -0.00073   0.00206  -0.01806  -0.01685   2.94729
   A48        1.65216   0.00038  -0.00120   0.01387   0.01267   1.66482
   A49        1.40499   0.00005   0.00005  -0.00218  -0.00237   1.40262
   A50        2.67496   0.00034  -0.00127   0.00820   0.00676   2.68172
   A51        1.64915   0.00028  -0.00069   0.01366   0.01289   1.66204
    D1       -1.04422  -0.00177   0.00229  -0.00152   0.00077  -1.04345
    D2        3.07042   0.00164   0.00015   0.00854   0.00869   3.07911
    D3        0.99158  -0.00006  -0.00018   0.00290   0.00271   0.99429
    D4       -3.13048  -0.00161   0.00268   0.00051   0.00319  -3.12729
    D5        0.98416   0.00180   0.00054   0.01058   0.01112   0.99528
    D6       -1.09468   0.00010   0.00020   0.00493   0.00514  -1.08954
    D7        1.06090  -0.00170   0.00214  -0.00038   0.00176   1.06266
    D8       -1.10765   0.00171   0.00000   0.00969   0.00969  -1.09796
    D9        3.09669   0.00000  -0.00034   0.00405   0.00371   3.10040
   D10        0.71424  -0.00006   0.01000  -0.00792   0.00208   0.71632
   D11       -2.46555  -0.00028   0.00935  -0.00658   0.00276  -2.46278
   D12        2.92390   0.00062   0.01113  -0.01143  -0.00031   2.92359
   D13       -0.25588   0.00039   0.01048  -0.01009   0.00037  -0.25551
   D14       -1.36444  -0.00077   0.01231  -0.01491  -0.00258  -1.36702
   D15        1.73896  -0.00099   0.01166  -0.01357  -0.00189   1.73707
   D16       -1.38640  -0.00031  -0.03070   0.01238  -0.01833  -1.40473
   D17        0.63929   0.00072  -0.02999   0.01576  -0.01423   0.62506
   D18        2.76654  -0.00068  -0.03032  -0.00768  -0.03799   2.72855
   D19        2.68347  -0.00194  -0.03148   0.01439  -0.01711   2.66636
   D20       -1.57403  -0.00091  -0.03077   0.01777  -0.01300  -1.58703
   D21        0.55322  -0.00231  -0.03110  -0.00567  -0.03676   0.51646
   D22        0.71331   0.00011  -0.03143   0.01957  -0.01187   0.70144
   D23        2.73900   0.00114  -0.03072   0.02295  -0.00777   2.73123
   D24       -1.41694  -0.00026  -0.03105  -0.00050  -0.03153  -1.44847
   D25        3.08663  -0.00025   0.00012  -0.00098  -0.00087   3.08576
   D26       -0.01689   0.00014   0.00073  -0.00211  -0.00137  -0.01827
   D27       -2.06320   0.00027   0.02007  -0.03929  -0.01947  -2.08268
   D28       -1.16481   0.00005   0.02199  -0.18862  -0.16654  -1.33134
   D29        1.52468  -0.00004   0.02132  -0.04284  -0.02153   1.50315
   D30        2.09023   0.00038   0.01863  -0.04912  -0.03071   2.05951
   D31        2.98862   0.00015   0.02055  -0.19845  -0.17777   2.81085
   D32       -0.60507   0.00007   0.01988  -0.05267  -0.03277  -0.63784
   D33        0.07859  -0.00063   0.02080  -0.05764  -0.03694   0.04164
   D34        0.97698  -0.00085   0.02273  -0.20697  -0.18401   0.79298
   D35       -2.61671  -0.00094   0.02205  -0.06119  -0.03900  -2.65571
   D36       -0.02135  -0.00012  -0.00241   0.01257   0.01061  -0.01074
   D37       -3.13722  -0.00007  -0.00182   0.01160   0.01000  -3.12722
   D38        2.85333  -0.00040   0.00215  -0.00712  -0.00293   2.85040
   D39       -0.14778   0.00015   0.00072  -0.00964  -0.00933  -0.15710
   D40       -1.56214  -0.00042   0.00157  -0.03232  -0.03080  -1.59294
   D41        2.32947  -0.00004   0.00384  -0.00849  -0.00482   2.32466
   D42       -0.83582  -0.00009   0.00330  -0.00762  -0.00427  -0.84009
   D43       -1.87522   0.00007   0.00401  -0.00761  -0.00376  -1.87897
   D44        1.24267   0.00003   0.00346  -0.00674  -0.00321   1.23946
   D45        0.24786  -0.00001   0.00317  -0.00785  -0.00486   0.24300
   D46       -2.91743  -0.00006   0.00263  -0.00697  -0.00432  -2.92175
   D47        1.05670   0.00002   0.00115  -0.00471  -0.00357   1.05313
   D48       -1.01855  -0.00004   0.00111  -0.00572  -0.00462  -1.02317
   D49       -3.11453  -0.00003   0.00125  -0.00564  -0.00440  -3.11894
   D50       -1.00546   0.00000   0.00067  -0.00439  -0.00373  -1.00919
   D51       -3.08071  -0.00006   0.00063  -0.00540  -0.00478  -3.08549
   D52        1.10649  -0.00005   0.00077  -0.00532  -0.00456   1.10193
   D53       -3.08462   0.00002   0.00156  -0.00404  -0.00246  -3.08708
   D54        1.12332  -0.00004   0.00152  -0.00506  -0.00351   1.11981
   D55       -0.97267  -0.00003   0.00166  -0.00498  -0.00330  -0.97596
   D56       -0.30207   0.00002  -0.00401  -0.00115  -0.00513  -0.30721
   D57        1.74251  -0.00007  -0.00370  -0.00517  -0.00886   1.73366
   D58       -2.39571   0.00015  -0.00294  -0.00027  -0.00333  -2.39904
   D59        1.74668   0.00002  -0.00321  -0.00197  -0.00520   1.74149
   D60       -2.49191  -0.00008  -0.00290  -0.00599  -0.00892  -2.50084
   D61       -0.34695   0.00015  -0.00214  -0.00109  -0.00339  -0.35035
   D62       -2.43003  -0.00009  -0.00424  -0.00278  -0.00699  -2.43703
   D63       -0.38544  -0.00019  -0.00393  -0.00680  -0.01072  -0.39616
   D64        1.75952   0.00003  -0.00317  -0.00190  -0.00519   1.75433
   D65        0.01402  -0.00005   0.00000  -0.00175  -0.00165   0.01237
   D66       -3.10380  -0.00001   0.00055  -0.00260  -0.00216  -3.10596
   D67       -0.63366   0.00003  -0.00086   0.15661   0.15588  -0.47779
   D68        0.28034  -0.00017   0.00099   0.00506   0.00631   0.28665
   D69        2.95991   0.00011  -0.00017   0.01085   0.01091   2.97082
   D70       -2.76380   0.00005  -0.00040   0.15873   0.15828  -2.60552
   D71       -1.84979  -0.00015   0.00145   0.00718   0.00871  -1.84108
   D72        0.82978   0.00013   0.00029   0.01296   0.01331   0.84309
   D73        1.52263   0.00006  -0.00035   0.15750   0.15711   1.67974
   D74        2.43663  -0.00014   0.00150   0.00595   0.00754   2.44417
   D75       -1.16698   0.00014   0.00035   0.01174   0.01214  -1.15484
         Item               Value     Threshold  Converged?
 Maximum Force            0.006556     0.000450     NO 
 RMS     Force            0.001130     0.000300     NO 
 Maximum Displacement     0.212456     0.001800     NO 
 RMS     Displacement     0.048834     0.001200     NO 
 Predicted change in Energy=-4.095274D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 13:12:03 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.960219    1.235134    2.357345
      2          6           0       -2.293013    1.003422    1.009447
      3          1           0       -3.937994    0.769559    2.382945
      4          1           0       -3.081592    2.300803    2.518447
      5          1           0       -2.359817    0.826470    3.165440
      6          6           0       -2.093523   -0.458345    0.675609
      7          7           0       -0.993728    1.684053    0.882602
      8          1           0       -2.935408    1.385016    0.218364
      9          1           0       -1.147715    2.655697    0.655292
     10          1           0       -0.511106    1.672769    1.772334
     11          8           0       -3.108225   -1.218895    0.997747
     12          1           0       -2.947541   -2.126327    0.718404
     13          8           0       -1.098778   -0.879597    0.121652
     14          1           0        3.437011   -1.028974   -1.171476
     15          8           0        1.657832    0.427109    0.956185
     16          1           0        2.672887   -3.050262    0.055230
     17          6           0        2.436589   -1.063207   -0.751891
     18          6           0        2.482485   -0.400226    0.601518
     19          6           0        1.998235   -2.518896   -0.605527
     20          8           0        3.454641   -0.802440    1.366041
     21          1           0        2.024693   -2.997905   -1.578409
     22          1           0        3.418339   -0.371472    2.227194
     23          1           0        1.994877    0.332362   -2.200309
     24          7           0        1.496213   -0.296066   -1.586039
     25          1           0        0.972910   -0.914251   -2.189568
     26          1           0        0.989787   -2.581057   -0.208230
     27         29           0        0.220669    0.832392   -0.487471
     28         17           0       -0.621300    1.985644   -2.266287
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521737   0.000000
     3  H    1.083264   2.155725   0.000000
     4  H    1.084590   2.140593   1.759686   0.000000
     5  H    1.086512   2.164274   1.762436   1.764431   0.000000
     6  C    2.539147   1.512616   2.797288   3.461969   2.814413
     7  N    2.498696   1.472241   3.428708   2.723150   2.795174
     8  H    2.144369   1.088163   2.463611   2.480004   3.054266
     9  H    2.863591   2.041360   3.785229   2.708722   3.334082
    10  H    2.555762   2.050663   3.596137   2.749275   2.464690
    11  O    2.809390   2.367150   2.561492   3.834256   3.072870
    12  H    3.739747   3.210675   3.483941   4.780963   3.879744
    13  O    3.596578   2.400029   3.986767   4.448722   3.710193
    14  H    7.648746   6.459120   8.382083   8.197264   7.473602
    15  O    4.893112   3.993013   5.784996   5.330434   4.602369
    16  H    7.442865   6.480976   7.982045   8.235009   7.073229
    17  C    6.638919   5.453659   7.336316   7.243065   6.474710
    18  C    5.948139   4.994199   6.764942   6.475271   5.614835
    19  C    6.888949   5.781840   7.415101   7.667683   6.663654
    20  O    6.803295   6.035216   7.626030   7.326698   6.300723
    21  H    7.632701   6.430412   8.089484   8.422273   7.506922
    22  H    6.579067   5.999399   7.445928   7.033846   5.975153
    23  H    6.792656   5.398041   7.509747   7.204995   6.928114
    24  N    6.144480   4.773202   6.813149   6.674342   6.221383
    25  H    6.384651   4.957562   6.918097   6.995782   6.543186
    26  H    6.062017   5.010789   6.497988   6.916897   5.849166
    27  Cu   4.286401   2.930634   5.053486   4.700713   4.472438
    28  Cl   5.235626   3.806549   5.839065   5.389438   5.819775
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.417078   0.000000
     8  H    2.077456   2.073828   0.000000
     9  H    3.254570   1.009690   2.236378   0.000000
    10  H    2.872020   1.012262   2.893937   1.618395   0.000000
    11  O    1.308369   3.593253   2.723537   4.355840   3.963173
    12  H    1.874391   4.285247   3.546789   5.109903   4.634664
    13  O    1.214018   2.676263   2.917368   3.575678   3.095914
    14  H    5.858681   5.586698   6.954619   6.159025   5.617211
    15  O    3.864636   2.935318   4.749718   3.595585   2.630980
    16  H    5.460913   6.045027   7.152012   6.893116   5.949225
    17  C    4.788060   4.688931   5.982770   5.353283   4.748282
    18  C    4.576977   4.062916   5.717295   4.745515   3.824880
    19  C    4.757064   5.369465   6.345089   6.185716   5.433330
    20  O    5.601537   5.119018   6.850902   5.800479   4.692428
    21  H    5.337571   6.090006   6.858643   6.856880   6.282750
    22  H    5.726743   5.049698   6.891354   5.699428   4.452680
    23  H    5.060744   4.501462   5.591580   4.840271   4.884519
    24  N    4.245891   4.026769   5.071605   4.552673   4.379990
    25  H    4.221386   4.478513   5.134171   5.033370   4.958996
    26  H    3.846281   4.828604   5.596327   5.721729   4.926495
    27  Cu   2.893828   2.019204   3.280918   2.550064   2.519613
    28  Cl   4.098204   3.185146   3.448092   3.043305   4.052221
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962956   0.000000
    13  O    2.218230   2.308327   0.000000
    14  H    6.897950   6.748209   4.718885   0.000000
    15  O    5.042456   5.271246   3.162724   3.132506   0.000000
    16  H    6.137060   5.734341   4.352201   2.484813   3.732850
    17  C    5.816393   5.681623   3.646314   1.085389   2.396879
    18  C    5.664209   5.698971   3.644930   2.109490   1.220789
    19  C    5.507851   5.134939   3.578768   2.147147   3.351682
    20  O    6.586371   6.569630   4.721026   2.547669   2.215468
    21  H    6.012346   5.545999   4.139264   2.457016   4.276620
    22  H    6.695200   6.773506   5.009575   3.461735   2.313565
    23  H    6.218971   6.244319   4.053522   2.234163   3.175851
    24  N    5.359889   5.329846   3.160806   2.115588   2.648019
    25  H    5.187238   5.029449   3.104002   2.668608   3.487711
    26  H    4.483700   4.070378   2.714018   3.053803   3.294118
    27  Cu   4.182725   4.499523   2.245635   3.778545   2.076977
    28  Cl   5.206514   5.588209   3.760298   5.172660   4.243559
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157700   0.000000
    18  C    2.712448   1.507768   0.000000
    19  C    1.083562   1.527288   2.486005   0.000000
    20  O    2.716996   2.364332   1.300522   2.992394   0.000000
    21  H    1.758316   2.143792   3.421928   1.084734   3.941396
    22  H    3.528319   3.212052   1.876025   3.827850   0.963657
    23  H    4.121808   2.059281   2.936781   3.266958   4.017156
    24  N    3.415248   1.472621   2.401872   2.480806   3.578635
    25  H    3.534343   2.057051   3.214530   2.476966   4.337493
    26  H    1.767029   2.166257   2.764031   1.085669   3.423056
    27  Cu   4.624165   2.928056   2.796615   3.795367   4.070228
    28  Cl   6.449919   4.575977   4.852851   5.469092   6.130294
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.829390   0.000000
    23  H    3.387968   4.703659   0.000000
    24  N    2.753049   4.270948   1.010403   0.000000
    25  H    2.412752   5.077649   1.612010   1.010072   0.000000
    26  H    1.766970   4.087961   3.669686   2.715881   2.589252
    27  Cu   4.372164   4.363919   2.516278   2.026643   2.552207
    28  Cl   5.684207   6.485834   3.095492   3.186346   3.310103
                   26         27         28
    26  H    0.000000
    27  Cu   3.510150   0.000000
    28  Cl   5.261745   2.281027   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.554189   -1.372225   -1.036133
      2          6           0        2.596461   -0.427755   -0.324504
      3          1           0        4.322626   -1.718695   -0.355749
      4          1           0        4.031401   -0.847282   -1.856522
      5          1           0        3.027630   -2.235428   -1.433780
      6          6           0        1.888988   -1.057707    0.854754
      7          7           0        1.576423    0.143839   -1.219096
      8          1           0        3.156945    0.403691    0.098168
      9          1           0        1.978148    0.915069   -1.732219
     10          1           0        1.299458   -0.543507   -1.908676
     11          8           0        2.658017   -1.820669    1.588453
     12          1           0        2.170400   -2.153522    2.349190
     13          8           0        0.723926   -0.841319    1.118658
     14          1           0       -3.792806    0.267022    0.319540
     15          8           0       -1.265889   -0.581382   -1.325906
     16          1           0       -3.472237   -1.974130    1.343635
     17          6           0       -2.791114   -0.124525    0.465739
     18          6           0       -2.360423   -0.778823   -0.822579
     19          6           0       -2.809363   -1.154227    1.593563
     20          8           0       -3.239055   -1.588764   -1.335765
     21          1           0       -3.174974   -0.682991    2.499606
     22          1           0       -2.901282   -2.002108   -2.138070
     23          1           0       -2.229956    1.856823    0.466231
     24          7           0       -1.841793    0.966304    0.744119
     25          1           0       -1.667209    1.039049    1.736326
     26          1           0       -1.813319   -1.545773    1.775946
     27         29           0       -0.087780    0.745892   -0.246909
     28         17           0        0.704703    2.821679    0.269001
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6479691      0.3828293      0.3167430
 Leave Link  202 at Mon Aug  2 13:12:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.2730759957 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.60D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    291.469 Ang**2
 GePol: Cavity volume                                =    304.467 Ang**3
 Leave Link  301 at Mon Aug  2 13:12:04 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 13:12:05 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 13:12:05 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999828    0.017651   -0.000218    0.005692 Ang=   2.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05794175570    
 Leave Link  401 at Mon Aug  2 13:12:09 2021, MaxMem=  4294967296 cpu:        56.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2139.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   2123    120.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2139.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.12D-12 for   1504   1498.
 E= -2747.59496280961    
 DIIS: error= 4.28D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59496280961     IErMin= 1 ErrMin= 4.28D-03
 ErrMax= 4.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-02 BMatP= 3.69D-02
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.19D-03 MaxDP=6.61D-01              OVMax= 1.24D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.79D-03    CP:  9.79D-01
 E= -2747.60049858690     Delta-E=       -0.005535777287 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60049858690     IErMin= 2 ErrMin= 3.00D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-04 BMatP= 3.69D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
 Coeff-Com: -0.412D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.411D-01 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.41D-04 MaxDP=3.27D-02 DE=-5.54D-03 OVMax= 3.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.13D-04    CP:  9.80D-01  1.03D+00
 E= -2747.60070104193     Delta-E=       -0.000202455029 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60070104193     IErMin= 3 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 4.44D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com: -0.221D-01 0.368D+00 0.654D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.221D-01 0.367D+00 0.655D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.41D-04 MaxDP=2.61D-02 DE=-2.02D-04 OVMax= 1.54D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.70D-04    CP:  9.80D-01  1.06D+00  7.54D-01
 E= -2747.60072484024     Delta-E=       -0.000023798312 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60072484024     IErMin= 4 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 1.80D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.334D-03-0.101D+00 0.389D+00 0.712D+00
 Coeff-En:   0.000D+00 0.000D+00 0.104D+00 0.896D+00
 Coeff:     -0.333D-03-0.101D+00 0.388D+00 0.713D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=1.71D-02 DE=-2.38D-05 OVMax= 1.16D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.40D-05    CP:  9.81D-01  1.05D+00  9.54D-01  4.91D-01
 E= -2747.60073807118     Delta-E=       -0.000013230943 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60073807118     IErMin= 5 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 7.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-03-0.601D-01 0.131D+00 0.305D+00 0.623D+00
 Coeff:      0.827D-03-0.601D-01 0.131D+00 0.305D+00 0.623D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=7.13D-03 DE=-1.32D-05 OVMax= 7.70D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  9.80D-01  1.06D+00  9.64D-01  6.77D-01  7.11D-01
 E= -2747.60074000135     Delta-E=       -0.000001930162 Rises=F Damp=F
 DIIS: error= 3.51D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60074000135     IErMin= 5 ErrMin= 3.49D-05
 ErrMax= 3.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 4.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-03-0.306D-02-0.366D-01-0.429D-01 0.274D+00 0.808D+00
 Coeff:      0.493D-03-0.306D-02-0.366D-01-0.429D-01 0.274D+00 0.808D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=3.75D-03 DE=-1.93D-06 OVMax= 1.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.24D-06    CP:  9.80D-01  1.05D+00  9.93D-01  6.83D-01  7.37D-01
                    CP:  1.71D+00
 E= -2747.60074182840     Delta-E=       -0.000001827055 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60074182840     IErMin= 7 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-03 0.254D-01-0.644D-01-0.146D+00-0.162D+00 0.200D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.222D-03 0.254D-01-0.644D-01-0.146D+00-0.162D+00 0.200D+00
 Coeff:      0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=2.62D-03 DE=-1.83D-06 OVMax= 1.49D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.73D-06    CP:  9.80D-01  1.06D+00  1.01D+00  7.11D-01  7.88D-01
                    CP:  2.55D+00  1.71D+00
 E= -2747.60074392188     Delta-E=       -0.000002093480 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60074392188     IErMin= 8 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 8.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-03 0.635D-02 0.189D-01 0.105D-01-0.228D+00-0.587D+00
 Coeff-Com:  0.243D+00 0.154D+01
 Coeff:     -0.400D-03 0.635D-02 0.189D-01 0.105D-01-0.228D+00-0.587D+00
 Coeff:      0.243D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=5.28D-03 DE=-2.09D-06 OVMax= 2.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.80D-01  1.06D+00  1.04D+00  7.30D-01  8.18D-01
                    CP:  3.00D+00  3.00D+00  2.58D+00
 E= -2747.60074629753     Delta-E=       -0.000002375649 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60074629753     IErMin= 9 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 5.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.916D-04-0.265D-01 0.775D-01 0.174D+00 0.855D-01-0.440D+00
 Coeff-Com: -0.125D+01 0.618D+00 0.176D+01
 Coeff:      0.916D-04-0.265D-01 0.775D-01 0.174D+00 0.855D-01-0.440D+00
 Coeff:     -0.125D+01 0.618D+00 0.176D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.67D-05 MaxDP=8.63D-03 DE=-2.38D-06 OVMax= 3.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.79D-01  1.06D+00  1.09D+00  8.06D-01  7.00D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60074817608     Delta-E=       -0.000001878553 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60074817608     IErMin=10 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 3.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.116D-01 0.246D-01 0.632D-01 0.828D-01-0.362D-01
 Coeff-Com: -0.525D+00-0.118D+00 0.681D+00 0.839D+00
 Coeff:      0.124D-03-0.116D-01 0.246D-01 0.632D-01 0.828D-01-0.362D-01
 Coeff:     -0.525D+00-0.118D+00 0.681D+00 0.839D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.87D-03 DE=-1.88D-06 OVMax= 9.03D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  9.79D-01  1.06D+00  1.10D+00  8.18D-01  6.91D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
 E= -2747.60074829833     Delta-E=       -0.000000122248 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60074829833     IErMin=11 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 4.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.163D-02-0.740D-02-0.129D-01 0.317D-02 0.679D-01
 Coeff-Com:  0.805D-01-0.130D+00-0.130D+00 0.204D+00 0.923D+00
 Coeff:      0.137D-04 0.163D-02-0.740D-02-0.129D-01 0.317D-02 0.679D-01
 Coeff:      0.805D-01-0.130D+00-0.130D+00 0.204D+00 0.923D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=4.32D-04 DE=-1.22D-07 OVMax= 1.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.79D-01  1.06D+00  1.10D+00  8.21D-01  6.84D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.21D+00
 E= -2747.60074830870     Delta-E=       -0.000000010372 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60074830870     IErMin=12 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 7.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.208D-02-0.556D-02-0.111D-01-0.146D-01 0.275D-01
 Coeff-Com:  0.896D-01-0.886D-02-0.134D+00-0.718D-01 0.216D+00 0.911D+00
 Coeff:     -0.147D-04 0.208D-02-0.556D-02-0.111D-01-0.146D-01 0.275D-01
 Coeff:      0.896D-01-0.886D-02-0.134D+00-0.718D-01 0.216D+00 0.911D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.19D-06 MaxDP=3.67D-04 DE=-1.04D-08 OVMax= 3.39D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.92D-07    CP:  9.79D-01  1.06D+00  1.10D+00  8.25D-01  6.70D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.32D+00  1.40D+00
 E= -2747.60074831258     Delta-E=       -0.000000003874 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60074831258     IErMin=13 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.865D-05 0.600D-04 0.731D-03 0.146D-02-0.633D-02-0.124D-01
 Coeff-Com: -0.277D-02 0.408D-01 0.376D-02-0.855D-01-0.239D+00 0.279D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.865D-05 0.600D-04 0.731D-03 0.146D-02-0.633D-02-0.124D-01
 Coeff:     -0.277D-02 0.408D-01 0.376D-02-0.855D-01-0.239D+00 0.279D+00
 Coeff:      0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.09D-04 DE=-3.87D-09 OVMax= 4.23D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  9.79D-01  1.06D+00  1.10D+00  8.27D-01  6.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.41D+00  1.63D+00  1.87D+00
 E= -2747.60074831612     Delta-E=       -0.000000003537 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60074831612     IErMin=14 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.196D-02 0.556D-02 0.109D-01 0.122D-01-0.322D-01
 Coeff-Com: -0.828D-01 0.211D-01 0.128D+00 0.366D-01-0.294D+00-0.764D+00
 Coeff-Com:  0.384D+00 0.158D+01
 Coeff:      0.109D-04-0.196D-02 0.556D-02 0.109D-01 0.122D-01-0.322D-01
 Coeff:     -0.828D-01 0.211D-01 0.128D+00 0.366D-01-0.294D+00-0.764D+00
 Coeff:      0.384D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=4.37D-04 DE=-3.54D-09 OVMax= 8.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.32D-07    CP:  9.79D-01  1.06D+00  1.11D+00  8.29D-01  6.60D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.54D+00  1.75D+00  3.00D+00  3.00D+00
 E= -2747.60074832113     Delta-E=       -0.000000005016 Rises=F Damp=F
 DIIS: error= 9.86D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60074832113     IErMin=15 ErrMin= 9.86D-07
 ErrMax= 9.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-05-0.447D-03 0.718D-03 0.869D-03 0.869D-02 0.323D-03
 Coeff-Com: -0.133D-01-0.271D-01 0.259D-01 0.669D-01 0.985D-01-0.348D+00
 Coeff-Com: -0.696D+00 0.345D+00 0.154D+01
 Coeff:      0.838D-05-0.447D-03 0.718D-03 0.869D-03 0.869D-02 0.323D-03
 Coeff:     -0.133D-01-0.271D-01 0.259D-01 0.669D-01 0.985D-01-0.348D+00
 Coeff:     -0.696D+00 0.345D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.18D-06 MaxDP=6.21D-04 DE=-5.02D-09 OVMax= 9.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.79D-01  1.06D+00  1.11D+00  8.30D-01  6.57D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.70D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60074832432     Delta-E=       -0.000000003187 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60074832432     IErMin=16 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 5.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05 0.877D-03-0.271D-02-0.583D-02-0.151D-02 0.175D-01
 Coeff-Com:  0.404D-01-0.275D-01-0.582D-01 0.147D-01 0.216D+00 0.254D+00
 Coeff-Com: -0.601D+00-0.720D+00 0.816D+00 0.106D+01
 Coeff:     -0.162D-05 0.877D-03-0.271D-02-0.583D-02-0.151D-02 0.175D-01
 Coeff:      0.404D-01-0.275D-01-0.582D-01 0.147D-01 0.216D+00 0.254D+00
 Coeff:     -0.601D+00-0.720D+00 0.816D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=4.85D-04 DE=-3.19D-09 OVMax= 6.42D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.47D-07    CP:  9.79D-01  1.06D+00  1.11D+00  8.30D-01  6.57D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.81D+00  1.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2747.60074832522     Delta-E=       -0.000000000902 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60074832522     IErMin=17 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05 0.240D-03-0.590D-03-0.133D-02-0.135D-02 0.239D-02
 Coeff-Com:  0.101D-01-0.105D-02-0.140D-01-0.884D-02 0.220D-01 0.111D+00
 Coeff-Com:  0.189D-01-0.196D+00-0.125D+00 0.178D+00 0.100D+01
 Coeff:     -0.174D-05 0.240D-03-0.590D-03-0.133D-02-0.135D-02 0.239D-02
 Coeff:      0.101D-01-0.105D-02-0.140D-01-0.884D-02 0.220D-01 0.111D+00
 Coeff:      0.189D-01-0.196D+00-0.125D+00 0.178D+00 0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.84D-07 MaxDP=9.77D-05 DE=-9.02D-10 OVMax= 1.18D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  9.79D-01  1.06D+00  1.11D+00  8.30D-01  6.59D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.84D+00  1.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.22D+00
 E= -2747.60074832521     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60074832522     IErMin=18 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 2.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-07-0.110D-03 0.370D-03 0.711D-03 0.264D-03-0.273D-02
 Coeff-Com: -0.493D-02 0.389D-02 0.780D-02-0.372D-02-0.323D-01-0.250D-01
 Coeff-Com:  0.100D+00 0.867D-01-0.147D+00-0.144D+00 0.117D+00 0.104D+01
 Coeff:      0.390D-07-0.110D-03 0.370D-03 0.711D-03 0.264D-03-0.273D-02
 Coeff:     -0.493D-02 0.389D-02 0.780D-02-0.372D-02-0.323D-01-0.250D-01
 Coeff:      0.100D+00 0.867D-01-0.147D+00-0.144D+00 0.117D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=3.37D-05 DE= 1.09D-11 OVMax= 2.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  9.79D-01  1.06D+00  1.11D+00  8.30D-01  6.60D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.85D+00  9.61D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.29D+00  1.31D+00
 E= -2747.60074832536     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60074832536     IErMin=19 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-06-0.599D-04 0.171D-03 0.339D-03 0.337D-03-0.999D-03
 Coeff-Com: -0.251D-02 0.828D-03 0.384D-02 0.758D-03-0.100D-01-0.229D-01
 Coeff-Com:  0.134D-01 0.481D-01-0.182D-02-0.534D-01-0.163D+00 0.183D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.290D-06-0.599D-04 0.171D-03 0.339D-03 0.337D-03-0.999D-03
 Coeff:     -0.251D-02 0.828D-03 0.384D-02 0.758D-03-0.100D-01-0.229D-01
 Coeff:      0.134D-01 0.481D-01-0.182D-02-0.534D-01-0.163D+00 0.183D+00
 Coeff:      0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=8.12D-06 DE=-1.51D-10 OVMax= 7.65D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.20D-09    CP:  9.79D-01  1.06D+00  1.11D+00  8.30D-01  6.60D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.85D+00  9.44D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.30D+00  1.43D+00  1.24D+00
 E= -2747.60074832527     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60074832536     IErMin=20 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-13 BMatP= 1.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-07 0.314D-04-0.100D-03-0.198D-03-0.797D-04 0.723D-03
 Coeff-Com:  0.141D-02-0.101D-02-0.218D-02 0.818D-03 0.845D-02 0.775D-02
 Coeff-Com: -0.263D-01-0.237D-01 0.378D-01 0.387D-01-0.253D-01-0.279D+00
 Coeff-Com: -0.145D-01 0.128D+01
 Coeff:     -0.382D-07 0.314D-04-0.100D-03-0.198D-03-0.797D-04 0.723D-03
 Coeff:      0.141D-02-0.101D-02-0.218D-02 0.818D-03 0.845D-02 0.775D-02
 Coeff:     -0.263D-01-0.237D-01 0.378D-01 0.387D-01-0.253D-01-0.279D+00
 Coeff:     -0.145D-01 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.55D-06 DE= 9.46D-11 OVMax= 9.99D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60074832532     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60074832536     IErMin=20 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 6.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-04-0.973D-04-0.179D-03-0.200D-03 0.631D-03 0.134D-02
 Coeff-Com: -0.529D-03-0.214D-02-0.182D-03 0.614D-02 0.124D-01-0.981D-02
 Coeff-Com: -0.268D-01 0.396D-02 0.308D-01 0.911D-01-0.129D+00-0.570D+00
 Coeff-Com:  0.126D+00 0.147D+01
 Coeff:      0.316D-04-0.973D-04-0.179D-03-0.200D-03 0.631D-03 0.134D-02
 Coeff:     -0.529D-03-0.214D-02-0.182D-03 0.614D-02 0.124D-01-0.981D-02
 Coeff:     -0.268D-01 0.396D-02 0.308D-01 0.911D-01-0.129D+00-0.570D+00
 Coeff:      0.126D+00 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=4.40D-06 DE=-5.82D-11 OVMax= 1.33D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00
 E= -2747.60074832533     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60074832536     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 4.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-05 0.193D-04-0.992D-04-0.153D-03-0.101D-03 0.486D-03
 Coeff-Com:  0.215D-03-0.931D-03-0.314D-02 0.181D-02 0.164D-01 0.375D-02
 Coeff-Com: -0.299D-01-0.170D-01 0.703D-01 0.189D+00-0.237D+00-0.115D+01
 Coeff-Com:  0.548D+00 0.160D+01
 Coeff:      0.636D-05 0.193D-04-0.992D-04-0.153D-03-0.101D-03 0.486D-03
 Coeff:      0.215D-03-0.931D-03-0.314D-02 0.181D-02 0.164D-01 0.375D-02
 Coeff:     -0.299D-01-0.170D-01 0.703D-01 0.189D+00-0.237D+00-0.115D+01
 Coeff:      0.548D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=4.95D-06 DE=-4.55D-12 OVMax= 1.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.39D-09    CP:  1.00D+00  2.25D+00
 E= -2747.60074832532     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 7.99D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60074832536     IErMin=20 ErrMin= 7.99D-09
 ErrMax= 7.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-14 BMatP= 2.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.445D-04-0.319D-04 0.162D-04-0.868D-04 0.102D-03
 Coeff-Com:  0.621D-04-0.382D-03-0.176D-02-0.109D-03 0.410D-02 0.243D-02
 Coeff-Com: -0.586D-02-0.307D-01 0.348D-01 0.215D+00-0.782D-01-0.607D+00
 Coeff-Com:  0.790D-01 0.139D+01
 Coeff:     -0.110D-04 0.445D-04-0.319D-04 0.162D-04-0.868D-04 0.102D-03
 Coeff:      0.621D-04-0.382D-03-0.176D-02-0.109D-03 0.410D-02 0.243D-02
 Coeff:     -0.586D-02-0.307D-01 0.348D-01 0.215D+00-0.782D-01-0.607D+00
 Coeff:      0.790D-01 0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.23D-06 DE= 6.37D-12 OVMax= 1.19D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  2.21D+00  1.38D+00
 E= -2747.60074832530     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 4.07D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.60074832536     IErMin=20 ErrMin= 4.07D-09
 ErrMax= 4.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 8.27D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04 0.255D-04-0.132D-04-0.106D-03-0.516D-06 0.217D-03
 Coeff-Com:  0.639D-03-0.422D-03-0.390D-02-0.101D-02 0.760D-02 0.424D-02
 Coeff-Com: -0.197D-01-0.507D-01 0.722D-01 0.314D+00-0.169D+00-0.461D+00
 Coeff-Com:  0.594D-01 0.125D+01
 Coeff:      0.300D-04 0.255D-04-0.132D-04-0.106D-03-0.516D-06 0.217D-03
 Coeff:      0.639D-03-0.422D-03-0.390D-02-0.101D-02 0.760D-02 0.424D-02
 Coeff:     -0.197D-01-0.507D-01 0.722D-01 0.314D+00-0.169D+00-0.461D+00
 Coeff:      0.594D-01 0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.79D-09 MaxDP=5.64D-07 DE= 2.00D-11 OVMax= 4.71D-07

 Error on total polarization charges =  0.01433
 SCF Done:  E(UBHandHLYP) =  -2747.60074833     A.U. after   24 cycles
            NFock= 24  Conv=0.58D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739219859352D+03 PE=-9.669652793871D+03 EE= 2.601559110198D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 13:15:48 2021, MaxMem=  4294967296 cpu:      3454.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15214112D+03


 **** Warning!!: The largest beta MO coefficient is  0.14189936D+03

 Leave Link  801 at Mon Aug  2 13:15:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 13:15:50 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 13:15:50 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 13:20:21 2021, MaxMem=  4294967296 cpu:      4281.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.63D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+01 4.02D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-03 5.29D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-05 5.57D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-07 3.71D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-09 3.59D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-11 3.70D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.38D-15 4.82D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D-15 2.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 13:38:31 2021, MaxMem=  4294967296 cpu:     17408.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Mon Aug  2 13:38:41 2021, MaxMem=  4294967296 cpu:       158.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 13:38:41 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 13:42:22 2021, MaxMem=  4294967296 cpu:      3465.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.44353734D+00-3.22506242D+00-7.81772757D-01
 Polarizability= 1.69509759D+02 4.32257877D+00 1.54017753D+02
                -5.81836293D+00 2.02313293D+00 1.43029211D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009553   -0.000022886   -0.000011093
      2        6           0.000091963   -0.000034862    0.000035611
      3        1           0.000004888   -0.000025459    0.000008588
      4        1          -0.000045794    0.000043336    0.000017808
      5        1          -0.000091200    0.000071396   -0.000055471
      6        6          -0.000188093   -0.000198234    0.000178001
      7        7           0.000780083    0.000581233    0.000237810
      8        1          -0.000019557    0.000011442    0.000043190
      9        1           0.000083505    0.000089645    0.000129390
     10        1          -0.000104370    0.000080858    0.000008394
     11        8           0.000146875    0.000095210   -0.000067357
     12        1           0.000020120   -0.000006666    0.000049285
     13        8          -0.000444385   -0.000757521    0.000121509
     14        1           0.000026162    0.000052652    0.000023594
     15        8           0.000029506    0.000078445    0.000140568
     16        1           0.000005110   -0.000003943   -0.000009776
     17        6          -0.000037902   -0.000031775    0.000056216
     18        6          -0.000042369    0.000079030   -0.000093728
     19        6          -0.000019633   -0.000075650   -0.000026658
     20        8           0.000035185   -0.000028819    0.000002103
     21        1          -0.000046995    0.000012199   -0.000028997
     22        1           0.000032982   -0.000042923    0.000023539
     23        1           0.000019883   -0.000049159   -0.000022601
     24        7           0.000789443    0.000408597    0.000307610
     25        1           0.000022537    0.000068398   -0.000021460
     26        1          -0.000000704   -0.000005966   -0.000005073
     27       29          -0.000880400   -0.000480480   -0.000913227
     28       17          -0.000176392    0.000091903   -0.000127775
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000913227 RMS     0.000240952
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 13:42:22 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001696597 RMS     0.000317779
 Search for a local minimum.
 Step number   7 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31778D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.59D-04 DEPred=-4.10D-04 R= 8.76D-01
 TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 4.0363D+00 1.2854D+00
 Trust test= 8.76D-01 RLast= 4.28D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00020   0.00040   0.00188   0.00258   0.00289
     Eigenvalues ---    0.00308   0.00339   0.00402   0.01065   0.01510
     Eigenvalues ---    0.01910   0.01970   0.02393   0.02453   0.03070
     Eigenvalues ---    0.03589   0.03831   0.03962   0.04161   0.04486
     Eigenvalues ---    0.04546   0.04654   0.04788   0.04826   0.04879
     Eigenvalues ---    0.04926   0.05102   0.05496   0.05731   0.05803
     Eigenvalues ---    0.06130   0.06155   0.07860   0.08155   0.08378
     Eigenvalues ---    0.09735   0.10895   0.12227   0.13293   0.13406
     Eigenvalues ---    0.13595   0.14189   0.15629   0.15735   0.15960
     Eigenvalues ---    0.16184   0.17174   0.18446   0.20195   0.20838
     Eigenvalues ---    0.25286   0.25305   0.26030   0.29328   0.30578
     Eigenvalues ---    0.31052   0.33813   0.34323   0.35986   0.36156
     Eigenvalues ---    0.36225   0.36460   0.36516   0.36550   0.37048
     Eigenvalues ---    0.37147   0.37517   0.46939   0.47692   0.47794
     Eigenvalues ---    0.48025   0.50129   0.51284   0.55209   0.55280
     Eigenvalues ---    0.78461   0.81722   0.89366
 RFO step:  Lambda=-1.94474567D-04 EMin= 2.02784113D-04
 Quintic linear search produced a step of -0.04518.
 Iteration  1 RMS(Cart)=  0.03723067 RMS(Int)=  0.00049162
 Iteration  2 RMS(Cart)=  0.00126496 RMS(Int)=  0.00016337
 Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00016337
 ITry= 1 IFail=0 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87567   0.00002   0.00004  -0.00045  -0.00041   2.87525
    R2        2.04707   0.00001  -0.00001   0.00005   0.00004   2.04711
    R3        2.04958   0.00005   0.00000   0.00015   0.00016   2.04973
    R4        2.05321  -0.00012  -0.00008  -0.00030  -0.00038   2.05283
    R5        2.85843   0.00071   0.00001   0.00126   0.00127   2.85970
    R6        2.78213   0.00088   0.00007  -0.00022  -0.00016   2.78198
    R7        2.05633  -0.00001   0.00005   0.00018   0.00022   2.05655
    R8        2.47246  -0.00019   0.00003   0.00070   0.00073   2.47319
    R9        2.29416  -0.00016  -0.00003  -0.00046  -0.00048   2.29368
   R10        1.90804   0.00004   0.00000   0.00026   0.00025   1.90829
   R11        1.91290  -0.00004   0.00004  -0.00003   0.00001   1.91291
   R12        3.81574   0.00027   0.00001  -0.00152  -0.00151   3.81424
   R13        1.81972  -0.00001   0.00000  -0.00005  -0.00005   1.81967
   R14        2.05109   0.00002   0.00000   0.00019   0.00020   2.05128
   R15        2.30696   0.00011  -0.00001   0.00023   0.00034   2.30730
   R16        3.92492   0.00015   0.00026  -0.00201  -0.00192   3.92300
   R17        2.04763   0.00000   0.00001  -0.00003  -0.00002   2.04761
   R18        2.84927   0.00001   0.00004  -0.00072  -0.00041   2.84886
   R19        2.88616   0.00008   0.00002   0.00000   0.00003   2.88618
   R20        2.78285  -0.00009  -0.00001  -0.00036  -0.00026   2.78259
   R21        2.45763   0.00010   0.00003  -0.00042  -0.00039   2.45724
   R22        2.04985   0.00002   0.00002   0.00005   0.00007   2.04992
   R23        2.05162   0.00000  -0.00002   0.00014   0.00012   2.05174
   R24        1.82105   0.00000   0.00000   0.00008   0.00008   1.82112
   R25        1.90939   0.00000  -0.00001   0.00028   0.00027   1.90966
   R26        1.90876  -0.00005   0.00000   0.00005   0.00004   1.90880
   R27        3.82980   0.00007  -0.00024   0.00101   0.00059   3.83039
   R28        4.31052   0.00021   0.00047  -0.00378  -0.00331   4.30721
    A1        1.92969  -0.00004   0.00007  -0.00015  -0.00009   1.92961
    A2        1.90736   0.00004   0.00004   0.00000   0.00004   1.90740
    A3        1.93824   0.00007  -0.00009   0.00068   0.00059   1.93883
    A4        1.89418  -0.00001   0.00004  -0.00018  -0.00015   1.89403
    A5        1.89605  -0.00002  -0.00002  -0.00015  -0.00017   1.89588
    A6        1.89750  -0.00003  -0.00003  -0.00021  -0.00024   1.89726
    A7        1.98282  -0.00094  -0.00016   0.00235   0.00220   1.98502
    A8        1.97454  -0.00059  -0.00007   0.00064   0.00056   1.97510
    A9        1.90891   0.00028  -0.00015  -0.00044  -0.00058   1.90832
   A10        1.88742   0.00165   0.00040  -0.00023   0.00016   1.88759
   A11        1.82999  -0.00009   0.00008  -0.00118  -0.00110   1.82889
   A12        1.87155  -0.00025  -0.00010  -0.00148  -0.00158   1.86997
   A13        1.98792  -0.00064  -0.00013  -0.00051  -0.00064   1.98728
   A14        2.14611   0.00132   0.00023   0.00057   0.00080   2.14691
   A15        2.14851  -0.00068  -0.00010  -0.00013  -0.00022   2.14829
   A16        1.90677  -0.00045  -0.00022  -0.00096  -0.00118   1.90559
   A17        1.91759  -0.00057   0.00001   0.00026   0.00028   1.91787
   A18        1.97603   0.00170   0.00065  -0.00292  -0.00227   1.97376
   A19        1.85596   0.00019  -0.00005  -0.00036  -0.00042   1.85554
   A20        1.92288  -0.00074  -0.00091   0.00412   0.00321   1.92609
   A21        1.88068  -0.00022   0.00048   0.00003   0.00051   1.88119
   A22        1.92511   0.00000  -0.00002  -0.00071  -0.00073   1.92437
   A23        1.97983  -0.00008  -0.00019   0.00169   0.00113   1.98096
   A24        1.88081  -0.00005   0.00000   0.00000  -0.00003   1.88079
   A25        1.90885   0.00004  -0.00007   0.00079   0.00074   1.90959
   A26        1.93177   0.00004  -0.00001   0.00055   0.00053   1.93230
   A27        1.91964   0.00010   0.00006   0.00123   0.00125   1.92089
   A28        1.87426   0.00004   0.00001  -0.00191  -0.00181   1.87244
   A29        1.94713  -0.00016   0.00001  -0.00066  -0.00069   1.94645
   A30        2.13911   0.00003   0.00010  -0.00138  -0.00117   2.13794
   A31        2.14571   0.00010  -0.00001   0.00057   0.00051   2.14621
   A32        1.99812  -0.00013  -0.00010   0.00080   0.00066   1.99878
   A33        1.92531   0.00003  -0.00001  -0.00021  -0.00022   1.92509
   A34        1.89145   0.00001  -0.00001   0.00025   0.00024   1.89169
   A35        1.90404   0.00000   0.00004  -0.00015  -0.00011   1.90393
   A36        1.90492  -0.00003  -0.00006  -0.00017  -0.00023   1.90469
   A37        1.93504   0.00000  -0.00001   0.00031   0.00031   1.93535
   A38        1.90243  -0.00001   0.00004  -0.00003   0.00001   1.90244
   A39        1.93784   0.00011   0.00001   0.00071   0.00072   1.93855
   A40        1.93180   0.00005   0.00006  -0.00103  -0.00087   1.93093
   A41        1.92886  -0.00005   0.00008   0.00066   0.00085   1.92971
   A42        1.96593   0.00000   0.00004  -0.00021  -0.00051   1.96542
   A43        1.84740  -0.00002   0.00006  -0.00210  -0.00208   1.84531
   A44        1.86905   0.00000   0.00001  -0.00066  -0.00055   1.86850
   A45        1.91622   0.00002  -0.00026   0.00320   0.00304   1.91926
   A46        1.59763   0.00007   0.00133  -0.01917  -0.01677   1.58087
   A47        2.94729   0.00013   0.00076   0.00258   0.00195   2.94923
   A48        1.66482  -0.00014  -0.00057  -0.00023  -0.00113   1.66370
   A49        1.40262   0.00001   0.00011  -0.00280  -0.00235   1.40027
   A50        2.68172   0.00008  -0.00031   0.04879   0.04839   2.73011
   A51        1.66204   0.00002  -0.00058   0.00546   0.00506   1.66710
    D1       -1.04345   0.00051  -0.00003   0.00185   0.00181  -1.04164
    D2        3.07911  -0.00049  -0.00039  -0.00025  -0.00064   3.07847
    D3        0.99429   0.00001  -0.00012   0.00152   0.00139   0.99569
    D4       -3.12729   0.00053  -0.00014   0.00217   0.00202  -3.12526
    D5        0.99528  -0.00047  -0.00050   0.00007  -0.00043   0.99484
    D6       -1.08954   0.00002  -0.00023   0.00184   0.00160  -1.08794
    D7        1.06266   0.00050  -0.00008   0.00200   0.00193   1.06459
    D8       -1.09796  -0.00050  -0.00044  -0.00009  -0.00053  -1.09849
    D9        3.10040   0.00000  -0.00017   0.00167   0.00151   3.10191
   D10        0.71632  -0.00003  -0.00009  -0.02020  -0.02030   0.69602
   D11       -2.46278  -0.00001  -0.00012  -0.02193  -0.02205  -2.48483
   D12        2.92359  -0.00019   0.00001  -0.01784  -0.01782   2.90577
   D13       -0.25551  -0.00017  -0.00002  -0.01956  -0.01957  -0.27508
   D14       -1.36702   0.00021   0.00012  -0.02019  -0.02008  -1.38710
   D15        1.73707   0.00023   0.00009  -0.02191  -0.02183   1.71524
   D16       -1.40473   0.00020   0.00083   0.03708   0.03791  -1.36682
   D17        0.62506  -0.00015   0.00064   0.03624   0.03688   0.66194
   D18        2.72855   0.00031   0.00172   0.03450   0.03622   2.76477
   D19        2.66636   0.00058   0.00077   0.03372   0.03450   2.70086
   D20       -1.58703   0.00023   0.00059   0.03288   0.03347  -1.55356
   D21        0.51646   0.00069   0.00166   0.03115   0.03281   0.54926
   D22        0.70144   0.00002   0.00054   0.03592   0.03645   0.73789
   D23        2.73123  -0.00033   0.00035   0.03508   0.03543   2.76666
   D24       -1.44847   0.00013   0.00142   0.03334   0.03476  -1.41371
   D25        3.08576   0.00006   0.00004  -0.00062  -0.00058   3.08519
   D26       -0.01827  -0.00001   0.00006   0.00109   0.00115  -0.01712
   D27       -2.08268   0.00002   0.00088  -0.00987  -0.00891  -2.09159
   D28       -1.33134  -0.00013   0.00752  -0.18688  -0.17939  -1.51074
   D29        1.50315  -0.00004   0.00097  -0.05515  -0.05423   1.44892
   D30        2.05951  -0.00005   0.00139  -0.00962  -0.00815   2.05137
   D31        2.81085  -0.00019   0.00803  -0.18663  -0.17863   2.63222
   D32       -0.63784  -0.00011   0.00148  -0.05490  -0.05346  -0.69131
   D33        0.04164   0.00024   0.00167  -0.01139  -0.00964   0.03200
   D34        0.79298   0.00009   0.00831  -0.18840  -0.18013   0.61285
   D35       -2.65571   0.00018   0.00176  -0.05667  -0.05496  -2.71067
   D36       -0.01074   0.00007  -0.00048   0.01381   0.01346   0.00272
   D37       -3.12722   0.00010  -0.00045   0.01415   0.01378  -3.11344
   D38        2.85040   0.00007   0.00013   0.01215   0.01261   2.86301
   D39       -0.15710  -0.00004   0.00042  -0.01511  -0.01483  -0.17193
   D40       -1.59294  -0.00007   0.00139  -0.00015   0.00143  -1.59151
   D41        2.32466   0.00000   0.00022  -0.00278  -0.00257   2.32208
   D42       -0.84009  -0.00002   0.00019  -0.00309  -0.00287  -0.84297
   D43       -1.87897   0.00007   0.00017  -0.00113  -0.00098  -1.87995
   D44        1.23946   0.00005   0.00015  -0.00145  -0.00128   1.23818
   D45        0.24300  -0.00004   0.00022  -0.00239  -0.00220   0.24080
   D46       -2.92175  -0.00006   0.00020  -0.00271  -0.00250  -2.92425
   D47        1.05313   0.00000   0.00016  -0.00598  -0.00582   1.04731
   D48       -1.02317  -0.00001   0.00021  -0.00605  -0.00584  -1.02901
   D49       -3.11894   0.00002   0.00020  -0.00610  -0.00590  -3.12484
   D50       -1.00919  -0.00001   0.00017  -0.00718  -0.00698  -1.01616
   D51       -3.08549  -0.00003   0.00022  -0.00725  -0.00700  -3.09249
   D52        1.10193   0.00000   0.00021  -0.00730  -0.00706   1.09487
   D53       -3.08708  -0.00003   0.00011  -0.00517  -0.00510  -3.09217
   D54        1.11981  -0.00004   0.00016  -0.00524  -0.00511   1.11469
   D55       -0.97596  -0.00001   0.00015  -0.00529  -0.00518  -0.98114
   D56       -0.30721   0.00004   0.00023  -0.01175  -0.01155  -0.31876
   D57        1.73366   0.00001   0.00040  -0.01455  -0.01413   1.71952
   D58       -2.39904   0.00000   0.00015  -0.01004  -0.00991  -2.40895
   D59        1.74149   0.00002   0.00023  -0.01257  -0.01236   1.72913
   D60       -2.50084   0.00000   0.00040  -0.01537  -0.01494  -2.51577
   D61       -0.35035  -0.00001   0.00015  -0.01086  -0.01071  -0.36106
   D62       -2.43703   0.00007   0.00032  -0.01268  -0.01240  -2.44942
   D63       -0.39616   0.00005   0.00048  -0.01549  -0.01497  -0.41114
   D64        1.75433   0.00004   0.00023  -0.01098  -0.01075   1.74357
   D65        0.01237   0.00002   0.00007   0.00187   0.00196   0.01434
   D66       -3.10596   0.00005   0.00010   0.00221   0.00229  -3.10367
   D67       -0.47779   0.00018  -0.00704   0.19453   0.18749  -0.29030
   D68        0.28665   0.00003  -0.00029   0.01376   0.01355   0.30020
   D69        2.97082   0.00010  -0.00049   0.06300   0.06246   3.03328
   D70       -2.60552   0.00012  -0.00715   0.19640   0.18926  -2.41626
   D71       -1.84108  -0.00003  -0.00039   0.01563   0.01533  -1.82576
   D72        0.84309   0.00004  -0.00060   0.06487   0.06423   0.90732
   D73        1.67974   0.00014  -0.00710   0.19761   0.19048   1.87021
   D74        2.44417  -0.00001  -0.00034   0.01684   0.01655   2.46072
   D75       -1.15484   0.00006  -0.00055   0.06608   0.06545  -1.08939
         Item               Value     Threshold  Converged?
 Maximum Force            0.001697     0.000450     NO 
 RMS     Force            0.000318     0.000300     NO 
 Maximum Displacement     0.158351     0.001800     NO 
 RMS     Displacement     0.037855     0.001200     NO 
 Predicted change in Energy=-1.159994D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 13:42:22 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.972258    1.267463    2.345096
      2          6           0       -2.288747    1.001692    1.011982
      3          1           0       -3.954251    0.810600    2.366861
      4          1           0       -3.086915    2.337348    2.481899
      5          1           0       -2.387004    0.871488    3.170176
      6          6           0       -2.097937   -0.468366    0.707749
      7          7           0       -0.982434    1.669047    0.887743
      8          1           0       -2.916795    1.373202    0.204584
      9          1           0       -1.127528    2.644948    0.672544
     10          1           0       -0.496556    1.642779    1.775392
     11          8           0       -3.115061   -1.216625    1.051857
     12          1           0       -2.960381   -2.130348    0.790288
     13          8           0       -1.109700   -0.906535    0.155832
     14          1           0        3.458980   -1.010814   -1.158660
     15          8           0        1.639804    0.409312    0.957806
     16          1           0        2.682379   -3.055404    0.017286
     17          6           0        2.451684   -1.054648   -0.756505
     18          6           0        2.472495   -0.411855    0.606981
     19          6           0        2.014140   -2.513393   -0.641322
     20          8           0        3.430683   -0.824049    1.383382
     21          1           0        2.052314   -2.974524   -1.622458
     22          1           0        3.377271   -0.407457    2.250741
     23          1           0        2.029511    0.371095   -2.180297
     24          7           0        1.522684   -0.276430   -1.592893
     25          1           0        1.020387   -0.883740   -2.224690
     26          1           0        1.001410   -2.584527   -0.256439
     27         29           0        0.214131    0.815373   -0.495530
     28         17           0       -0.705095    1.906879   -2.272817
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521518   0.000000
     3  H    1.083285   2.155486   0.000000
     4  H    1.084672   2.140492   1.759677   0.000000
     5  H    1.086313   2.164350   1.762181   1.764184   0.000000
     6  C    2.541347   1.513287   2.798983   3.463772   2.818211
     7  N    2.498910   1.472158   3.428763   2.723381   2.796144
     8  H    2.143840   1.088281   2.463388   2.478848   3.054036
     9  H    2.845685   2.040572   3.771724   2.684694   3.312040
    10  H    2.567981   2.050790   3.605276   2.773363   2.472673
    11  O    2.804203   2.367555   2.557952   3.830996   3.062279
    12  H    3.736668   3.210906   3.481743   4.778898   3.873454
    13  O    3.603924   2.400932   3.991074   4.454519   3.725472
    14  H    7.669920   6.465154   8.408498   8.204425   7.513815
    15  O    4.892046   3.973331   5.782726   5.327481   4.617724
    16  H    7.488712   6.493192   8.031896   8.272898   7.145617
    17  C    6.665679   5.461480   7.366856   7.257340   6.522402
    18  C    5.957054   4.983128   6.774558   6.479234   5.641957
    19  C    6.933811   5.796902   7.464569   7.700972   6.734613
    20  O    6.804187   6.015242   7.627355   7.326680   6.317670
    21  H    7.679992   6.449448   8.143749   8.454195   7.580811
    22  H    6.567403   5.968583   7.432924   7.026598   5.975611
    23  H    6.804437   5.407000   7.528295   7.195835   6.955830
    24  N    6.172185   4.790195   6.845298   6.684622   6.268190
    25  H    6.438310   4.998126   6.978550   7.028323   6.617834
    26  H    6.115215   5.029412   6.554935   6.959723   5.930184
    27  Cu   4.292624   2.927747   5.056551   4.698765   4.495159
    28  Cl   5.184014   3.757289   5.769355   5.335326   5.790253
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.417702   0.000000
     8  H    2.077276   2.072675   0.000000
     9  H    3.261236   1.009825   2.244504   0.000000
    10  H    2.856785   1.012270   2.897873   1.618253   0.000000
    11  O    1.308755   3.591954   2.732102   4.359577   3.944143
    12  H    1.874248   4.284527   3.552437   5.116313   4.612738
    13  O    1.213762   2.680581   2.909496   3.588920   3.081871
    14  H    5.887025   5.576341   6.942079   6.144425   5.594326
    15  O    3.847540   2.909978   4.717947   3.568974   2.598831
    16  H    5.479136   6.042267   7.141315   6.887581   5.938812
    17  C    4.815270   4.681371   5.969816   5.342280   4.730617
    18  C    4.571892   4.042959   5.691467   4.723189   3.794993
    19  C    4.786576   5.367523   6.335242   6.181004   5.423825
    20  O    5.581096   5.092817   6.819673   5.772046   4.654257
    21  H    5.379152   6.088806   6.850755   6.852511   6.273884
    22  H    5.688799   5.017635   6.853668   5.665783   4.408623
    23  H    5.106989   4.491031   5.581919   4.824522   4.862682
    24  N    4.294030   4.026668   5.065686   4.548658   4.371046
    25  H    4.300661   4.496138   5.147481   5.045706   4.968408
    26  H    3.874758   4.830909   5.588245   5.722133   4.923653
    27  Cu   2.905431   2.018408   3.256382   2.551821   2.519279
    28  Cl   4.057780   3.181607   3.363620   3.065673   4.062172
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962930   0.000000
    13  O    2.218217   2.307654   0.000000
    14  H    6.938786   6.801466   4.755166   0.000000
    15  O    5.026058   5.257341   3.151887   3.131387   0.000000
    16  H    6.169421   5.770095   4.360814   2.483205   3.738422
    17  C    5.855344   5.730632   3.679369   1.085493   2.396079
    18  C    5.662716   5.701136   3.644224   2.109358   1.220970
    19  C    5.554923   5.190577   3.602198   2.147777   3.352543
    20  O    6.565880   6.550104   4.704122   2.549051   2.215748
    21  H    6.078152   5.626818   4.175791   2.459670   4.275310
    22  H    6.651499   6.728083   4.977011   3.463341   2.314645
    23  H    6.279673   6.323022   4.116368   2.235351   3.162440
    24  N    5.421009   5.405037   3.222502   2.115921   2.643866
    25  H    5.286634   5.146906   3.194476   2.664451   3.490551
    26  H    4.530798   4.122827   2.728078   3.054541   3.293177
    27  Cu   4.196062   4.517535   2.267547   3.782029   2.075962
    28  Cl   5.159231   5.546903   3.738628   5.205170   4.263589
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157544   0.000000
    18  C    2.716642   1.507551   0.000000
    19  C    1.083551   1.527301   2.486928   0.000000
    20  O    2.721236   2.364473   1.300318   2.993310   0.000000
    21  H    1.758489   2.143664   3.422605   1.084770   3.944556
    22  H    3.533104   3.212335   1.876322   3.828462   0.963697
    23  H    4.122681   2.058678   2.928850   3.269396   4.011416
    24  N    3.414713   1.472484   2.399985   2.480125   3.577508
    25  H    3.536212   2.057519   3.217087   2.479993   4.339501
    26  H    1.767005   2.166539   2.762262   1.085734   3.419015
    27  Cu   4.619323   2.927752   2.796754   3.787080   4.069917
    28  Cl   6.429915   4.586404   4.875125   5.440112   6.158768
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.831875   0.000000
    23  H    3.391883   4.696456   0.000000
    24  N    2.749744   4.269682   1.010547   0.000000
    25  H    2.408097   5.080475   1.610873   1.010096   0.000000
    26  H    1.767061   4.082928   3.673407   2.717563   2.601355
    27  Cu   4.360299   4.363803   2.516233   2.026956   2.554805
    28  Cl   5.643967   6.518009   3.137716   3.192512   3.281335
                   26         27         28
    26  H    0.000000
    27  Cu   3.498042   0.000000
    28  Cl   5.210630   2.279278   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.98D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.569059   -1.365346   -1.007495
      2          6           0        2.586453   -0.428861   -0.320110
      3          1           0        4.342441   -1.678907   -0.316794
      4          1           0        4.037575   -0.846893   -1.837080
      5          1           0        3.065299   -2.249049   -1.388769
      6          6           0        1.888723   -1.046578    0.872214
      7          7           0        1.557394    0.100312   -1.230200
      8          1           0        3.125811    0.424990    0.085336
      9          1           0        1.954901    0.846352   -1.782611
     10          1           0        1.274069   -0.618166   -1.884575
     11          8           0        2.667503   -1.793150    1.613141
     12          1           0        2.185930   -2.117682    2.381257
     13          8           0        0.724178   -0.833846    1.140162
     14          1           0       -3.812669    0.286627    0.260868
     15          8           0       -1.258491   -0.630221   -1.301550
     16          1           0       -3.497938   -1.890024    1.413882
     17          6           0       -2.811013   -0.090483    0.441881
     18          6           0       -2.358535   -0.810017   -0.803207
     19          6           0       -2.838354   -1.056556    1.624508
     20          8           0       -3.223407   -1.654089   -1.283170
     21          1           0       -3.212871   -0.536544    2.499753
     22          1           0       -2.871260   -2.109043   -2.056295
     23          1           0       -2.255231    1.888612    0.330326
     24          7           0       -1.870589    1.018914    0.672208
     25          1           0       -1.719546    1.156422    1.661435
     26          1           0       -1.843623   -1.436003    1.837455
     27         29           0       -0.095697    0.743735   -0.267252
     28         17           0        0.746966    2.797287    0.250391
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6529932      0.3814996      0.3162152
 Leave Link  202 at Mon Aug  2 13:42:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1580.9101135446 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2143
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.59D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.49%
 GePol: Cavity surface area                          =    290.968 Ang**2
 GePol: Cavity volume                                =    304.340 Ang**3
 Leave Link  301 at Mon Aug  2 13:42:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.81D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 13:42:24 2021, MaxMem=  4294967296 cpu:        20.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 13:42:25 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999931    0.011609    0.000771    0.001297 Ang=   1.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05921492812    
 Leave Link  401 at Mon Aug  2 13:42:30 2021, MaxMem=  4294967296 cpu:        66.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13777347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1899    816.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2125.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-11 for   1863   1421.
 E= -2747.59740852100    
 DIIS: error= 3.22D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59740852100     IErMin= 1 ErrMin= 3.22D-03
 ErrMax= 3.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.97D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.06D-03 MaxDP=4.33D-01              OVMax= 9.99D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.22D-03    CP:  1.02D+00
 E= -2747.60066682169     Delta-E=       -0.003258300694 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60066682169     IErMin= 2 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 1.97D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com: -0.408D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.407D-01 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.85D-04 MaxDP=6.00D-02 DE=-3.26D-03 OVMax= 3.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.96D-04    CP:  1.03D+00  1.09D+00
 E= -2747.60077722490     Delta-E=       -0.000110403214 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60077722490     IErMin= 2 ErrMin= 2.30D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 3.05D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.291D-01 0.474D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.291D-01 0.473D+00 0.556D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=2.43D-02 DE=-1.10D-04 OVMax= 2.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  1.03D+00  1.12D+00  7.59D-01
 E= -2747.60081510143     Delta-E=       -0.000037876524 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60081510143     IErMin= 4 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-03-0.931D-01 0.205D+00 0.888D+00
 Coeff:     -0.346D-03-0.931D-01 0.205D+00 0.888D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.87D-05 MaxDP=1.30D-02 DE=-3.79D-05 OVMax= 1.28D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.44D-05    CP:  1.03D+00  1.13D+00  8.21D-01  1.07D+00
 E= -2747.60082421392     Delta-E=       -0.000009112496 Rises=F Damp=F
 DIIS: error= 3.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60082421392     IErMin= 5 ErrMin= 3.96D-05
 ErrMax= 3.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 2.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.638D-01 0.688D-01 0.403D+00 0.591D+00
 Coeff:      0.108D-02-0.638D-01 0.688D-01 0.403D+00 0.591D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=1.96D-03 DE=-9.11D-06 OVMax= 7.15D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.03D+00  1.13D+00  8.10D-01  1.13D+00  1.07D+00
 E= -2747.60082663561     Delta-E=       -0.000002421690 Rises=F Damp=F
 DIIS: error= 4.37D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60082663561     IErMin= 5 ErrMin= 3.96D-05
 ErrMax= 4.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 3.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03 0.241D-01-0.606D-01-0.258D+00 0.696D-01 0.122D+01
 Coeff:      0.222D-03 0.241D-01-0.606D-01-0.258D+00 0.696D-01 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.21D-05 MaxDP=7.85D-03 DE=-2.42D-06 OVMax= 1.49D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  1.03D+00  1.13D+00  7.87D-01  1.12D+00  1.67D+00
                    CP:  2.01D+00
 E= -2747.60083048354     Delta-E=       -0.000003847927 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60083048354     IErMin= 7 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-03 0.547D-01-0.779D-01-0.404D+00-0.330D+00 0.717D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.557D-03 0.547D-01-0.779D-01-0.404D+00-0.330D+00 0.717D+00
 Coeff:      0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.64D-05 MaxDP=9.05D-03 DE=-3.85D-06 OVMax= 1.83D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.03D+00  1.14D+00  7.19D-01  1.24D+00  2.33D+00
                    CP:  3.00D+00  1.26D+00
 E= -2747.60083430142     Delta-E=       -0.000003817878 Rises=F Damp=F
 DIIS: error= 2.98D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60083430142     IErMin= 8 ErrMin= 2.98D-05
 ErrMax= 2.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-03 0.930D-02 0.181D-01 0.273D-01-0.304D+00-0.929D+00
 Coeff-Com:  0.625D+00 0.155D+01
 Coeff:     -0.631D-03 0.930D-02 0.181D-01 0.273D-01-0.304D+00-0.929D+00
 Coeff:      0.625D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.85D-02 DE=-3.82D-06 OVMax= 3.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.69D-05    CP:  1.03D+00  1.14D+00  6.17D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  3.00D+00
 E= -2747.60083878174     Delta-E=       -0.000004480320 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60083878174     IErMin= 9 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 8.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.349D-01 0.579D-01 0.284D+00 0.122D+00-0.773D+00
 Coeff-Com: -0.543D+00 0.527D+00 0.136D+01
 Coeff:      0.190D-03-0.349D-01 0.579D-01 0.284D+00 0.122D+00-0.773D+00
 Coeff:     -0.543D+00 0.527D+00 0.136D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.24D-05 MaxDP=1.26D-02 DE=-4.48D-06 OVMax= 2.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  1.03D+00  1.14D+00  5.46D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.60084036311     Delta-E=       -0.000001581371 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60084036311     IErMin=10 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.145D-01 0.176D-01 0.984D-01 0.940D-01-0.106D+00
 Coeff-Com: -0.323D+00-0.639D-01 0.480D+00 0.817D+00
 Coeff:      0.181D-03-0.145D-01 0.176D-01 0.984D-01 0.940D-01-0.106D+00
 Coeff:     -0.323D+00-0.639D-01 0.480D+00 0.817D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=2.63D-03 DE=-1.58D-06 OVMax= 4.89D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.03D+00  1.14D+00  5.33D-01  1.41D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.23D+00
 E= -2747.60084044430     Delta-E=       -0.000000081192 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60084044430     IErMin=11 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 4.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.225D-02-0.560D-02-0.238D-01 0.414D-02 0.112D+00
 Coeff-Com:  0.421D-02-0.113D+00-0.114D+00 0.243D+00 0.889D+00
 Coeff:      0.167D-04 0.225D-02-0.560D-02-0.238D-01 0.414D-02 0.112D+00
 Coeff:      0.421D-02-0.113D+00-0.114D+00 0.243D+00 0.889D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.10D-06 MaxDP=8.07D-04 DE=-8.12D-08 OVMax= 9.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.03D+00  1.15D+00  5.29D-01  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.29D+00
                    CP:  1.30D+00
 E= -2747.60084045772     Delta-E=       -0.000000013421 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60084045772     IErMin=12 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 9.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-04 0.303D-02-0.464D-02-0.236D-01-0.124D-01 0.527D-01
 Coeff-Com:  0.534D-01-0.310D-01-0.110D+00-0.391D-01 0.315D+00 0.797D+00
 Coeff:     -0.226D-04 0.303D-02-0.464D-02-0.236D-01-0.124D-01 0.527D-01
 Coeff:      0.534D-01-0.310D-01-0.110D+00-0.391D-01 0.315D+00 0.797D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.92D-04 DE=-1.34D-08 OVMax= 4.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  1.03D+00  1.15D+00  5.28D-01  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.31D+00
                    CP:  1.44D+00  1.24D+00
 E= -2747.60084046446     Delta-E=       -0.000000006737 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60084046446     IErMin=13 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 4.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04-0.128D-02 0.357D-02 0.145D-01-0.428D-02-0.751D-01
 Coeff-Com:  0.151D-02 0.786D-01 0.708D-01-0.174D+00-0.608D+00 0.679D-01
 Coeff-Com:  0.163D+01
 Coeff:     -0.150D-04-0.128D-02 0.357D-02 0.145D-01-0.428D-02-0.751D-01
 Coeff:      0.151D-02 0.786D-01 0.708D-01-0.174D+00-0.608D+00 0.679D-01
 Coeff:      0.163D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=2.43D-04 DE=-6.74D-09 OVMax= 9.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.12D-07    CP:  1.03D+00  1.15D+00  5.27D-01  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.34D+00
                    CP:  1.69D+00  1.59D+00  2.93D+00
 E= -2747.60084047588     Delta-E=       -0.000000011417 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60084047588     IErMin=14 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 3.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04-0.419D-02 0.725D-02 0.351D-01 0.112D-01-0.974D-01
 Coeff-Com: -0.649D-01 0.803D-01 0.163D+00-0.523D-01-0.719D+00-0.878D+00
 Coeff-Com:  0.961D+00 0.156D+01
 Coeff:      0.173D-04-0.419D-02 0.725D-02 0.351D-01 0.112D-01-0.974D-01
 Coeff:     -0.649D-01 0.803D-01 0.163D+00-0.523D-01-0.719D+00-0.878D+00
 Coeff:      0.961D+00 0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.97D-06 MaxDP=5.50D-04 DE=-1.14D-08 OVMax= 1.50D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.03D+00  1.15D+00  5.24D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.39D+00
                    CP:  2.01D+00  2.32D+00  3.00D+00  2.26D+00
 E= -2747.60084048693     Delta-E=       -0.000000011056 Rises=F Damp=F
 DIIS: error= 6.31D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60084048693     IErMin=15 ErrMin= 6.31D-07
 ErrMax= 6.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.129D-02 0.160D-02 0.892D-02 0.686D-02-0.875D-02
 Coeff-Com: -0.280D-01-0.232D-02 0.398D-01 0.581D-01-0.376D-01-0.410D+00
 Coeff-Com: -0.337D+00 0.654D+00 0.106D+01
 Coeff:      0.149D-04-0.129D-02 0.160D-02 0.892D-02 0.686D-02-0.875D-02
 Coeff:     -0.280D-01-0.232D-02 0.398D-01 0.581D-01-0.376D-01-0.410D+00
 Coeff:     -0.337D+00 0.654D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=3.16D-04 DE=-1.11D-08 OVMax= 8.51D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.03D+00  1.15D+00  5.22D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.42D+00
                    CP:  2.17D+00  2.68D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2747.60084048931     Delta-E=       -0.000000002375 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60084048931     IErMin=16 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 5.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-06 0.526D-03-0.967D-03-0.469D-02-0.614D-03 0.139D-01
 Coeff-Com:  0.901D-02-0.155D-01-0.210D-01 0.157D-01 0.116D+00 0.951D-01
 Coeff-Com: -0.212D+00-0.185D+00 0.157D+00 0.103D+01
 Coeff:     -0.845D-06 0.526D-03-0.967D-03-0.469D-02-0.614D-03 0.139D-01
 Coeff:      0.901D-02-0.155D-01-0.210D-01 0.157D-01 0.116D+00 0.951D-01
 Coeff:     -0.212D+00-0.185D+00 0.157D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=5.29D-05 DE=-2.37D-09 OVMax= 1.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.03D+00  1.15D+00  5.22D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.42D+00
                    CP:  2.22D+00  2.65D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.57D+00
 E= -2747.60084048947     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 9.09D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60084048947     IErMin=17 ErrMin= 9.09D-08
 ErrMax= 9.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 5.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05 0.201D-03-0.295D-03-0.155D-02-0.675D-03 0.245D-02
 Coeff-Com:  0.430D-02-0.183D-02-0.686D-02-0.386D-02 0.211D-01 0.534D-01
 Coeff-Com:  0.583D-02-0.900D-01-0.936D-01 0.136D+00 0.975D+00
 Coeff:     -0.158D-05 0.201D-03-0.295D-03-0.155D-02-0.675D-03 0.245D-02
 Coeff:      0.430D-02-0.183D-02-0.686D-02-0.386D-02 0.211D-01 0.534D-01
 Coeff:      0.583D-02-0.900D-01-0.936D-01 0.136D+00 0.975D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.16D-05 DE=-1.62D-10 OVMax= 3.31D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.48D-08    CP:  1.03D+00  1.15D+00  5.22D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.42D+00
                    CP:  2.23D+00  2.65D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.76D+00  1.14D+00
 E= -2747.60084048940     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 7.72D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60084048947     IErMin=18 ErrMin= 7.72D-08
 ErrMax= 7.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-06-0.134D-03 0.246D-03 0.118D-02 0.252D-03-0.375D-02
 Coeff-Com: -0.195D-02 0.364D-02 0.541D-02-0.400D-02-0.286D-01-0.244D-01
 Coeff-Com:  0.544D-01 0.472D-01-0.443D-01-0.266D+00 0.263D-01 0.123D+01
 Coeff:      0.210D-06-0.134D-03 0.246D-03 0.118D-02 0.252D-03-0.375D-02
 Coeff:     -0.195D-02 0.364D-02 0.541D-02-0.400D-02-0.286D-01-0.244D-01
 Coeff:      0.544D-01 0.472D-01-0.443D-01-0.266D+00 0.263D-01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.05D-08 MaxDP=8.72D-06 DE= 6.82D-11 OVMax= 2.82D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.03D+00  1.15D+00  5.22D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.42D+00
                    CP:  2.24D+00  2.65D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.83D+00  1.26D+00  1.51D+00
 E= -2747.60084048952     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 6.17D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60084048952     IErMin=19 ErrMin= 6.17D-08
 ErrMax= 6.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 5.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-06-0.883D-04 0.136D-03 0.701D-03 0.265D-03-0.134D-02
 Coeff-Com: -0.179D-02 0.115D-02 0.313D-02 0.775D-03-0.118D-01-0.224D-01
 Coeff-Com:  0.522D-02 0.392D-01 0.292D-01-0.854D-01-0.393D+00 0.167D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.577D-06-0.883D-04 0.136D-03 0.701D-03 0.265D-03-0.134D-02
 Coeff:     -0.179D-02 0.115D-02 0.313D-02 0.775D-03-0.118D-01-0.224D-01
 Coeff:      0.522D-02 0.392D-01 0.292D-01-0.854D-01-0.393D+00 0.167D+00
 Coeff:      0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.12D-05 DE=-1.17D-10 OVMax= 2.85D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.03D+00  1.15D+00  5.22D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.42D+00
                    CP:  2.24D+00  2.64D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.83D+00  1.29D+00  1.65D+00  1.85D+00
 E= -2747.60084048949     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60084048952     IErMin=20 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-06 0.935D-04-0.173D-03-0.820D-03-0.202D-03 0.271D-02
 Coeff-Com:  0.119D-02-0.239D-02-0.384D-02 0.281D-02 0.198D-01 0.172D-01
 Coeff-Com: -0.389D-01-0.327D-01 0.331D-01 0.194D+00-0.581D-01-0.896D+00
 Coeff-Com:  0.102D+00 0.166D+01
 Coeff:     -0.136D-06 0.935D-04-0.173D-03-0.820D-03-0.202D-03 0.271D-02
 Coeff:      0.119D-02-0.239D-02-0.384D-02 0.281D-02 0.198D-01 0.172D-01
 Coeff:     -0.389D-01-0.327D-01 0.331D-01 0.194D+00-0.581D-01-0.896D+00
 Coeff:      0.102D+00 0.166D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.57D-05 DE= 3.09D-11 OVMax= 3.87D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60084048920     Delta-E=        0.000000000283 Rises=F Damp=F
 DIIS: error= 3.10D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60084048952     IErMin=20 ErrMin= 3.10D-08
 ErrMax= 3.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-13 BMatP= 1.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.703D-04-0.123D-03-0.595D-03-0.178D-03 0.145D-02 0.122D-02
 Coeff-Com: -0.124D-02-0.270D-02 0.347D-03 0.121D-01 0.173D-01-0.134D-01
 Coeff-Com: -0.312D-01-0.933D-02 0.104D+00 0.222D+00-0.331D+00-0.762D+00
 Coeff-Com:  0.428D+00 0.137D+01
 Coeff:      0.703D-04-0.123D-03-0.595D-03-0.178D-03 0.145D-02 0.122D-02
 Coeff:     -0.124D-02-0.270D-02 0.347D-03 0.121D-01 0.173D-01-0.134D-01
 Coeff:     -0.312D-01-0.933D-02 0.104D+00 0.222D+00-0.331D+00-0.762D+00
 Coeff:      0.428D+00 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.82D-05 DE= 2.83D-10 OVMax= 3.38D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.66D-08    CP:  1.00D+00
 E= -2747.60084048927     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60084048952     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 9.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-05 0.271D-04-0.456D-04-0.313D-03 0.535D-04 0.473D-03
 Coeff-Com:  0.198D-03-0.101D-02-0.307D-02-0.678D-03 0.103D-01 0.341D-02
 Coeff-Com: -0.159D-01-0.545D-01 0.581D-01 0.330D+00-0.114D+00-0.700D+00
 Coeff-Com:  0.558D-01 0.143D+01
 Coeff:      0.665D-05 0.271D-04-0.456D-04-0.313D-03 0.535D-04 0.473D-03
 Coeff:      0.198D-03-0.101D-02-0.307D-02-0.678D-03 0.103D-01 0.341D-02
 Coeff:     -0.159D-01-0.545D-01 0.581D-01 0.330D+00-0.114D+00-0.700D+00
 Coeff:      0.558D-01 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.44D-08 MaxDP=1.27D-05 DE=-6.18D-11 OVMax= 2.17D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.66D+00
 E= -2747.60084048927     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.27D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60084048952     IErMin=20 ErrMin= 5.27D-09
 ErrMax= 5.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-14 BMatP= 3.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-05-0.187D-04 0.781D-04-0.894D-04 0.161D-04 0.165D-04
 Coeff-Com:  0.145D-03-0.526D-03-0.175D-02-0.913D-03 0.392D-02 0.483D-02
 Coeff-Com: -0.101D-01-0.626D-01 0.291D-01 0.218D+00-0.225D-01-0.413D+00
 Coeff-Com: -0.126D+00 0.138D+01
 Coeff:      0.252D-05-0.187D-04 0.781D-04-0.894D-04 0.161D-04 0.165D-04
 Coeff:      0.145D-03-0.526D-03-0.175D-02-0.913D-03 0.392D-02 0.483D-02
 Coeff:     -0.101D-01-0.626D-01 0.291D-01 0.218D+00-0.225D-01-0.413D+00
 Coeff:     -0.126D+00 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.77D-06 DE=-6.37D-12 OVMax= 8.34D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.75D+00  1.79D+00
 E= -2747.60084048934     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.09D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.60084048952     IErMin=20 ErrMin= 2.09D-09
 ErrMax= 2.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 7.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04 0.177D-04 0.232D-04-0.112D-03 0.243D-04 0.182D-03
 Coeff-Com:  0.350D-03-0.463D-03-0.198D-02 0.453D-03 0.413D-02 0.801D-02
 Coeff-Com: -0.237D-01-0.633D-01 0.622D-01 0.151D+00-0.891D-01-0.342D+00
 Coeff-Com:  0.260D+00 0.103D+01
 Coeff:      0.125D-04 0.177D-04 0.232D-04-0.112D-03 0.243D-04 0.182D-03
 Coeff:      0.350D-03-0.463D-03-0.198D-02 0.453D-03 0.413D-02 0.801D-02
 Coeff:     -0.237D-01-0.633D-01 0.622D-01 0.151D+00-0.891D-01-0.342D+00
 Coeff:      0.260D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.62D-09 MaxDP=5.81D-07 DE=-7.28D-11 OVMax= 2.27D-07

 Error on total polarization charges =  0.01422
 SCF Done:  E(UBHandHLYP) =  -2747.60084049     A.U. after   24 cycles
            NFock= 24  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212524740D+03 PE=-9.668946208675D+03 EE= 2.601222729901D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 13:46:22 2021, MaxMem=  4294967296 cpu:      3641.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13923101D+03


 **** Warning!!: The largest beta MO coefficient is  0.15156399D+03

 Leave Link  801 at Mon Aug  2 13:46:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 13:46:23 2021, MaxMem=  4294967296 cpu:        12.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 13:46:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 13:50:56 2021, MaxMem=  4294967296 cpu:      4315.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.59D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-03 5.93D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-05 5.56D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-07 3.65D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-09 4.03D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-11 3.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.94D-15 4.40D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-15 5.22D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-15 2.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 14:09:34 2021, MaxMem=  4294967296 cpu:     17865.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Aug  2 14:09:42 2021, MaxMem=  4294967296 cpu:       138.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 14:09:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 14:13:24 2021, MaxMem=  4294967296 cpu:      3542.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.57242586D+00-3.15455203D+00-8.34677710D-01
 Polarizability= 1.69865146D+02 4.40486866D+00 1.54007051D+02
                -5.94389678D+00 2.37353008D+00 1.42652378D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000020199   -0.000024540   -0.000000612
      2        6          -0.000079498   -0.000040828    0.000005979
      3        1           0.000009392   -0.000000443    0.000006494
      4        1          -0.000041075    0.000000180    0.000016061
      5        1           0.000002532    0.000051344    0.000035682
      6        6           0.000029271    0.000074981   -0.000118540
      7        7           0.000252840    0.000297825   -0.000028616
      8        1           0.000051988    0.000028318   -0.000025264
      9        1           0.000025498    0.000062393   -0.000002306
     10        1          -0.000011171   -0.000082023    0.000057950
     11        8           0.000010611    0.000011025    0.000014031
     12        1           0.000010284    0.000016977    0.000000615
     13        8          -0.000074453   -0.000027441    0.000053885
     14        1          -0.000043887   -0.000042004    0.000005555
     15        8           0.000119641   -0.000054377   -0.000004385
     16        1           0.000004917   -0.000004489   -0.000003864
     17        6          -0.000038931    0.000055370   -0.000017886
     18        6           0.000027362   -0.000027112    0.000071066
     19        6           0.000039360    0.000039348    0.000025690
     20        8          -0.000005611    0.000034966   -0.000009080
     21        1          -0.000036152   -0.000045079    0.000019511
     22        1          -0.000007586   -0.000023715   -0.000006515
     23        1           0.000001196   -0.000016277    0.000009883
     24        7           0.000208427    0.000280289   -0.000047079
     25        1          -0.000030009   -0.000004343   -0.000051173
     26        1           0.000019743    0.000002489    0.000030534
     27       29          -0.000470706   -0.000441295   -0.000038848
     28       17           0.000005820   -0.000121541    0.000001234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000470706 RMS     0.000098922
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 14:13:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000171899 RMS     0.000042859
 Search for a local minimum.
 Step number   8 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42859D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.22D-05 DEPred=-1.16D-04 R= 7.95D-01
 TightC=F SS=  1.41D+00  RLast= 4.95D-01 DXNew= 4.0363D+00 1.4846D+00
 Trust test= 7.95D-01 RLast= 4.95D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00030   0.00048   0.00159   0.00274   0.00302
     Eigenvalues ---    0.00312   0.00335   0.00454   0.01138   0.01486
     Eigenvalues ---    0.01924   0.01945   0.02295   0.02589   0.03086
     Eigenvalues ---    0.03548   0.03819   0.03950   0.04132   0.04526
     Eigenvalues ---    0.04617   0.04660   0.04786   0.04832   0.04874
     Eigenvalues ---    0.04940   0.05128   0.05483   0.05689   0.05780
     Eigenvalues ---    0.06099   0.06187   0.08137   0.08173   0.08418
     Eigenvalues ---    0.09809   0.10951   0.12234   0.13308   0.13408
     Eigenvalues ---    0.13757   0.14262   0.15703   0.15715   0.15953
     Eigenvalues ---    0.16234   0.17198   0.18249   0.20190   0.20759
     Eigenvalues ---    0.25064   0.25383   0.26005   0.29450   0.30422
     Eigenvalues ---    0.31109   0.33809   0.34115   0.36032   0.36077
     Eigenvalues ---    0.36145   0.36397   0.36470   0.36513   0.36877
     Eigenvalues ---    0.37142   0.37347   0.46868   0.47630   0.47788
     Eigenvalues ---    0.47966   0.49840   0.51316   0.55221   0.55267
     Eigenvalues ---    0.72594   0.81649   0.89129
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-2.46619276D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.6968907171D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03858   -0.03858
 Iteration  1 RMS(Cart)=  0.05801918 RMS(Int)=  0.00109472
 Iteration  2 RMS(Cart)=  0.00201604 RMS(Int)=  0.00007130
 Iteration  3 RMS(Cart)=  0.00000305 RMS(Int)=  0.00007127
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007127
 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87525   0.00006  -0.00002   0.00017   0.00015   2.87541
    R2        2.04711   0.00000   0.00000   0.00002   0.00002   2.04713
    R3        2.04973   0.00000   0.00001   0.00001   0.00002   2.04975
    R4        2.05283   0.00001  -0.00001   0.00019   0.00018   2.05301
    R5        2.85970  -0.00005   0.00005  -0.00017  -0.00012   2.85958
    R6        2.78198   0.00006  -0.00001  -0.00066  -0.00067   2.78131
    R7        2.05655   0.00000   0.00001  -0.00001   0.00000   2.05655
    R8        2.47319  -0.00003   0.00003   0.00056   0.00059   2.47377
    R9        2.29368  -0.00007  -0.00002  -0.00020  -0.00021   2.29346
   R10        1.90829   0.00005   0.00001   0.00043   0.00044   1.90873
   R11        1.91291   0.00005   0.00000   0.00048   0.00048   1.91339
   R12        3.81424   0.00002  -0.00006  -0.00333  -0.00339   3.81085
   R13        1.81967  -0.00001   0.00000  -0.00002  -0.00003   1.81965
   R14        2.05128  -0.00004   0.00001  -0.00024  -0.00023   2.05105
   R15        2.30730  -0.00003   0.00001   0.00060   0.00067   2.30797
   R16        3.92300   0.00008  -0.00007  -0.00983  -0.00998   3.91302
   R17        2.04761   0.00000   0.00000   0.00002   0.00002   2.04763
   R18        2.84886   0.00003  -0.00002  -0.00054  -0.00043   2.84843
   R19        2.88618  -0.00002   0.00000   0.00007   0.00007   2.88625
   R20        2.78259   0.00005  -0.00001  -0.00040  -0.00037   2.78222
   R21        2.45724  -0.00002  -0.00001  -0.00101  -0.00102   2.45622
   R22        2.04992   0.00000   0.00000  -0.00006  -0.00006   2.04986
   R23        2.05174  -0.00001   0.00000   0.00033   0.00034   2.05207
   R24        1.82112  -0.00001   0.00000   0.00013   0.00014   1.82126
   R25        1.90966  -0.00001   0.00001   0.00001   0.00002   1.90968
   R26        1.90880   0.00004   0.00000   0.00007   0.00007   1.90888
   R27        3.83039  -0.00004   0.00002  -0.00071  -0.00077   3.82962
   R28        4.30721  -0.00006  -0.00013   0.00043   0.00030   4.30752
    A1        1.92961  -0.00002   0.00000   0.00017   0.00017   1.92977
    A2        1.90740   0.00005   0.00000   0.00019   0.00020   1.90760
    A3        1.93883   0.00005   0.00002   0.00018   0.00021   1.93903
    A4        1.89403  -0.00002  -0.00001  -0.00025  -0.00026   1.89377
    A5        1.89588  -0.00001  -0.00001   0.00029   0.00028   1.89616
    A6        1.89726  -0.00004  -0.00001  -0.00061  -0.00061   1.89665
    A7        1.98502  -0.00002   0.00008   0.00019   0.00028   1.98529
    A8        1.97510   0.00007   0.00002   0.00079   0.00081   1.97591
    A9        1.90832   0.00001  -0.00002   0.00285   0.00283   1.91115
   A10        1.88759  -0.00001   0.00001  -0.00356  -0.00355   1.88403
   A11        1.82889  -0.00001  -0.00004   0.00172   0.00168   1.83056
   A12        1.86997  -0.00005  -0.00006  -0.00207  -0.00213   1.86784
   A13        1.98728  -0.00002  -0.00002  -0.00007  -0.00010   1.98718
   A14        2.14691   0.00008   0.00003   0.00022   0.00025   2.14715
   A15        2.14829  -0.00005  -0.00001  -0.00006  -0.00007   2.14822
   A16        1.90559  -0.00001  -0.00005   0.00050   0.00047   1.90606
   A17        1.91787   0.00006   0.00001   0.00082   0.00083   1.91871
   A18        1.97376  -0.00011  -0.00009  -0.01055  -0.01064   1.96313
   A19        1.85554   0.00000  -0.00002   0.00146   0.00143   1.85697
   A20        1.92609   0.00006   0.00012   0.00580   0.00591   1.93200
   A21        1.88119   0.00001   0.00002   0.00271   0.00272   1.88391
   A22        1.92437  -0.00003  -0.00003  -0.00075  -0.00078   1.92359
   A23        1.98096  -0.00002   0.00004   0.00241   0.00221   1.98317
   A24        1.88079   0.00002   0.00000   0.00255   0.00255   1.88334
   A25        1.90959   0.00000   0.00003   0.00129   0.00133   1.91092
   A26        1.93230  -0.00003   0.00002   0.00121   0.00122   1.93352
   A27        1.92089  -0.00010   0.00005  -0.00322  -0.00319   1.91770
   A28        1.87244   0.00006  -0.00007  -0.00122  -0.00127   1.87117
   A29        1.94645   0.00005  -0.00003  -0.00059  -0.00063   1.94582
   A30        2.13794  -0.00002  -0.00005  -0.00203  -0.00206   2.13588
   A31        2.14621   0.00001   0.00002   0.00037   0.00038   2.14659
   A32        1.99878   0.00001   0.00003   0.00161   0.00163   2.00041
   A33        1.92509  -0.00001  -0.00001  -0.00004  -0.00004   1.92504
   A34        1.89169  -0.00002   0.00001   0.00005   0.00005   1.89174
   A35        1.90393   0.00000   0.00000  -0.00049  -0.00049   1.90343
   A36        1.90469   0.00007  -0.00001   0.00081   0.00080   1.90549
   A37        1.93535  -0.00002   0.00001   0.00030   0.00032   1.93566
   A38        1.90244  -0.00002   0.00000  -0.00065  -0.00065   1.90179
   A39        1.93855   0.00001   0.00003   0.00081   0.00084   1.93939
   A40        1.93093   0.00001  -0.00003   0.00010   0.00008   1.93101
   A41        1.92971   0.00004   0.00003   0.00078   0.00088   1.93059
   A42        1.96542  -0.00006  -0.00002  -0.00130  -0.00148   1.96395
   A43        1.84531  -0.00001  -0.00008  -0.00035  -0.00046   1.84486
   A44        1.86850   0.00004  -0.00002  -0.00150  -0.00148   1.86702
   A45        1.91926  -0.00001   0.00012   0.00229   0.00246   1.92172
   A46        1.58087   0.00011  -0.00065  -0.00165  -0.00184   1.57903
   A47        2.94923   0.00017   0.00008   0.00892   0.00859   2.95783
   A48        1.66370  -0.00009  -0.00004  -0.00528  -0.00550   1.65820
   A49        1.40027   0.00004  -0.00009   0.00128   0.00137   1.40164
   A50        2.73011   0.00000   0.00187   0.02543   0.02730   2.75740
   A51        1.66710  -0.00008   0.00020  -0.00181  -0.00145   1.66565
    D1       -1.04164   0.00003   0.00007   0.00607   0.00614  -1.03550
    D2        3.07847   0.00000  -0.00002   0.01011   0.01009   3.08856
    D3        0.99569   0.00001   0.00005   0.01026   0.01031   1.00600
    D4       -3.12526   0.00004   0.00008   0.00616   0.00624  -3.11903
    D5        0.99484   0.00001  -0.00002   0.01020   0.01018   1.00503
    D6       -1.08794   0.00002   0.00006   0.01034   0.01041  -1.07753
    D7        1.06459   0.00003   0.00007   0.00667   0.00674   1.07133
    D8       -1.09849   0.00000  -0.00002   0.01071   0.01069  -1.08780
    D9        3.10191   0.00001   0.00006   0.01086   0.01091   3.11282
   D10        0.69602  -0.00002  -0.00078   0.00507   0.00429   0.70031
   D11       -2.48483  -0.00002  -0.00085   0.00730   0.00645  -2.47838
   D12        2.90577   0.00005  -0.00069   0.00344   0.00275   2.90852
   D13       -0.27508   0.00005  -0.00076   0.00567   0.00492  -0.27016
   D14       -1.38710  -0.00002  -0.00077   0.00036  -0.00042  -1.38752
   D15        1.71524  -0.00002  -0.00084   0.00259   0.00174   1.71698
   D16       -1.36682  -0.00003   0.00146   0.03770   0.03917  -1.32765
   D17        0.66194  -0.00001   0.00142   0.04022   0.04164   0.70358
   D18        2.76477  -0.00003   0.00140   0.03719   0.03859   2.80336
   D19        2.70086  -0.00005   0.00133   0.03966   0.04099   2.74185
   D20       -1.55356  -0.00003   0.00129   0.04217   0.04346  -1.51010
   D21        0.54926  -0.00005   0.00127   0.03915   0.04041   0.58967
   D22        0.73789  -0.00001   0.00141   0.04034   0.04175   0.77964
   D23        2.76666   0.00002   0.00137   0.04285   0.04421   2.81087
   D24       -1.41371   0.00000   0.00134   0.03983   0.04116  -1.37254
   D25        3.08519   0.00000  -0.00002   0.00079   0.00077   3.08596
   D26       -0.01712  -0.00001   0.00004  -0.00145  -0.00140  -0.01852
   D27       -2.09159  -0.00009  -0.00034  -0.07889  -0.07918  -2.17077
   D28       -1.51074  -0.00009  -0.00692  -0.15190  -0.15887  -1.66960
   D29        1.44892  -0.00010  -0.00209  -0.10345  -0.10557   1.34336
   D30        2.05137  -0.00004  -0.00031  -0.07632  -0.07657   1.97480
   D31        2.63222  -0.00004  -0.00689  -0.14933  -0.15625   2.47597
   D32       -0.69131  -0.00005  -0.00206  -0.10089  -0.10295  -0.79426
   D33        0.03200  -0.00008  -0.00037  -0.08270  -0.08303  -0.05103
   D34        0.61285  -0.00007  -0.00695  -0.15572  -0.16271   0.45014
   D35       -2.71067  -0.00009  -0.00212  -0.10727  -0.10941  -2.82008
   D36        0.00272   0.00002   0.00052  -0.02131  -0.02085  -0.01814
   D37       -3.11344   0.00001   0.00053  -0.01865  -0.01815  -3.13159
   D38        2.86301   0.00007   0.00049   0.02960   0.02972   2.89273
   D39       -0.17193  -0.00002  -0.00057   0.01277   0.01225  -0.15968
   D40       -1.59151   0.00010   0.00006   0.02772   0.02790  -1.56361
   D41        2.32208   0.00000  -0.00010   0.02073   0.02065   2.34274
   D42       -0.84297   0.00001  -0.00011   0.01826   0.01815  -0.82482
   D43       -1.87995  -0.00005  -0.00004   0.02197   0.02195  -1.85801
   D44        1.23818  -0.00004  -0.00005   0.01950   0.01944   1.25762
   D45        0.24080   0.00000  -0.00008   0.01860   0.01853   0.25933
   D46       -2.92425   0.00001  -0.00010   0.01613   0.01603  -2.90822
   D47        1.04731  -0.00001  -0.00022  -0.00192  -0.00214   1.04517
   D48       -1.02901  -0.00002  -0.00023  -0.00245  -0.00268  -1.03169
   D49       -3.12484  -0.00003  -0.00023  -0.00236  -0.00258  -3.12742
   D50       -1.01616   0.00002  -0.00027  -0.00389  -0.00415  -1.02031
   D51       -3.09249   0.00001  -0.00027  -0.00442  -0.00468  -3.09717
   D52        1.09487   0.00000  -0.00027  -0.00433  -0.00459   1.09028
   D53       -3.09217  -0.00002  -0.00020   0.00011  -0.00009  -3.09226
   D54        1.11469  -0.00003  -0.00020  -0.00042  -0.00063   1.11407
   D55       -0.98114  -0.00004  -0.00020  -0.00032  -0.00053  -0.98167
   D56       -0.31876  -0.00002  -0.00045  -0.01114  -0.01161  -0.33037
   D57        1.71952  -0.00001  -0.00055  -0.01104  -0.01158   1.70794
   D58       -2.40895  -0.00004  -0.00038  -0.00842  -0.00879  -2.41773
   D59        1.72913   0.00001  -0.00048  -0.00814  -0.00862   1.72050
   D60       -2.51577   0.00002  -0.00058  -0.00804  -0.00860  -2.52437
   D61       -0.36106  -0.00001  -0.00041  -0.00542  -0.00580  -0.36686
   D62       -2.44942  -0.00004  -0.00048  -0.01323  -0.01373  -2.46315
   D63       -0.41114  -0.00003  -0.00058  -0.01313  -0.01370  -0.42484
   D64        1.74357  -0.00006  -0.00041  -0.01051  -0.01090   1.73267
   D65        0.01434   0.00003   0.00008  -0.00052  -0.00046   0.01388
   D66       -3.10367   0.00002   0.00009   0.00200   0.00210  -3.10158
   D67       -0.29030   0.00000   0.00723   0.07207   0.07928  -0.21102
   D68        0.30020   0.00000   0.00052  -0.00262  -0.00213   0.29807
   D69        3.03328   0.00001   0.00241   0.02366   0.02601   3.05929
   D70       -2.41626   0.00000   0.00730   0.07378   0.08110  -2.33517
   D71       -1.82576   0.00000   0.00059  -0.00092  -0.00031  -1.82607
   D72        0.90732   0.00001   0.00248   0.02537   0.02783   0.93515
   D73        1.87021   0.00000   0.00735   0.07386   0.08120   1.95141
   D74        2.46072   0.00000   0.00064  -0.00084  -0.00021   2.46051
   D75       -1.08939   0.00001   0.00253   0.02545   0.02793  -1.06146
         Item               Value     Threshold  Converged?
 Maximum Force            0.000172     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.201115     0.001800     NO 
 RMS     Displacement     0.059257     0.001200     NO 
 Predicted change in Energy=-3.734684D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 14:13:24 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.011660    1.296296    2.325997
      2          6           0       -2.292569    1.014628    1.014954
      3          1           0       -4.007121    0.869183    2.313464
      4          1           0       -3.098861    2.368649    2.463807
      5          1           0       -2.466006    0.880624    3.168471
      6          6           0       -2.143181   -0.459219    0.706247
      7          7           0       -0.958062    1.630964    0.941260
      8          1           0       -2.874863    1.415871    0.187735
      9          1           0       -1.058312    2.620737    0.766564
     10          1           0       -0.488089    1.544443    1.833922
     11          8           0       -3.199353   -1.172502    1.005213
     12          1           0       -3.066806   -2.089410    0.742691
     13          8           0       -1.150165   -0.929721    0.190990
     14          1           0        3.472945   -0.995317   -1.197014
     15          8           0        1.665291    0.389648    0.960820
     16          1           0        2.750104   -3.045358    0.004087
     17          6           0        2.475784   -1.051016   -0.772051
     18          6           0        2.515298   -0.404673    0.589091
     19          6           0        2.059184   -2.514502   -0.640059
     20          8           0        3.505986   -0.784160    1.340056
     21          1           0        2.078051   -2.980080   -1.619623
     22          1           0        3.462637   -0.368309    2.208412
     23          1           0        1.999641    0.371347   -2.181963
     24          7           0        1.516632   -0.288799   -1.588554
     25          1           0        1.015326   -0.903096   -2.214414
     26          1           0        1.057228   -2.596642   -0.229521
     27         29           0        0.210422    0.774442   -0.461506
     28         17           0       -0.802274    1.808485   -2.222485
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521599   0.000000
     3  H    1.083294   2.155683   0.000000
     4  H    1.084683   2.140714   1.759528   0.000000
     5  H    1.086408   2.164641   1.762443   1.763881   0.000000
     6  C    2.541591   1.513223   2.796797   3.463984   2.821692
     7  N    2.499353   1.471806   3.429288   2.728617   2.792377
     8  H    2.145968   1.088280   2.469737   2.477592   3.055886
     9  H    2.828700   2.040753   3.762488   2.666087   3.283100
    10  H    2.583045   2.051234   3.615180   2.809306   2.476657
    11  O    2.806183   2.367675   2.555872   3.831102   3.071287
    12  H    3.738035   3.210704   3.479194   4.778866   3.881555
    13  O    3.602579   2.400937   3.987875   4.454476   3.724805
    14  H    7.727432   6.494139   8.470609   8.240541   7.605771
    15  O    4.955763   4.007267   5.851142   5.373319   4.709819
    16  H    7.578862   6.552396   8.143522   8.340988   7.254961
    17  C    6.724568   5.495222   7.432068   7.296681   6.609102
    18  C    6.037997   5.031040   6.865721   6.536410   5.754874
    19  C    7.002366   5.842224   7.548025   7.751424   6.819759
    20  O    6.912314   6.079850   7.754215   7.404528   6.463690
    21  H    7.730490   6.480819   8.204591   8.490213   7.647178
    22  H    6.685900   6.038151   7.572299   7.114030   6.134359
    23  H    6.803703   5.390469   7.519168   7.181024   6.987739
    24  N    6.192065   4.794496   6.861378   6.692267   6.313338
    25  H    6.455175   5.004863   6.990539   7.036803   6.654080
    26  H    6.183971   5.080466   6.642767   7.012932   6.004241
    27  Cu   4.292356   2.915920   5.049466   4.695776   4.511239
    28  Cl   5.082560   3.651328   5.632776   5.248754   5.717633
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.414250   0.000000
     8  H    2.078504   2.070795   0.000000
     9  H    3.265993   1.010059   2.255350   0.000000
    10  H    2.832957   1.012524   2.902267   1.619511   0.000000
    11  O    1.309065   3.589832   2.733722   4.362301   3.926766
    12  H    1.874015   4.281053   3.554126   5.120557   4.587532
    13  O    1.213648   2.675241   2.911425   3.597982   3.042870
    14  H    5.954047   5.577041   6.930082   6.120766   5.597030
    15  O    3.910223   2.902280   4.718453   3.526117   2.594784
    16  H    5.579012   6.041256   7.181682   6.869500   5.907661
    17  C    4.885737   4.681853   5.969602   5.323433   4.723563
    18  C    4.660271   4.041295   5.703447   4.685647   3.790645
    19  C    4.867915   5.365559   6.362224   6.169930   5.392978
    20  O    5.693891   5.091128   6.847132   5.723201   4.649616
    21  H    5.439045   6.085871   6.864568   6.848344   6.243665
    22  H    5.804306   5.014514   6.886969   5.608235   4.405349
    23  H    5.118063   4.482093   5.519718   4.806729   4.867473
    24  N    4.323122   4.026109   5.034514   4.543381   4.369557
    25  H    4.324749   4.502666   5.126549   5.060000   4.963842
    26  H    3.960664   4.827502   5.633446   5.717406   4.877949
    27  Cu   2.902588   2.016616   3.217442   2.554730   2.519883
    28  Cl   3.939287   3.172549   3.202957   3.108009   4.077115
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962916   0.000000
    13  O    2.218349   2.307112   0.000000
    14  H    7.028567   6.908534   4.827422   0.000000
    15  O    5.109505   5.346593   3.203149   3.137194   0.000000
    16  H    6.317110   5.941028   4.441053   2.483508   3.727120
    17  C    5.948160   5.838922   3.753620   1.085369   2.394839
    18  C    5.780999   5.832823   3.724215   2.110952   1.221327
    19  C    5.670987   5.326206   3.674519   2.148684   3.339469
    20  O    6.724916   6.727713   4.798050   2.546056   2.215808
    21  H    6.165071   5.730914   4.231273   2.462440   4.264285
    22  H    6.817369   6.909715   5.065877   3.462682   2.315478
    23  H    6.290556   6.346480   4.152705   2.237973   3.160571
    24  N    5.454271   5.448377   3.269459   2.116515   2.642290
    25  H    5.310565   5.178380   3.236669   2.661485   3.489377
    26  H    4.655237   4.267334   2.797863   3.055482   3.271785
    27  Cu   4.191470   4.515747   2.276207   3.783791   2.070681
    28  Cl   5.005028   5.395736   3.666560   5.214442   4.270293
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157554   0.000000
    18  C    2.714881   1.507324   0.000000
    19  C    1.083561   1.527340   2.483994   0.000000
    20  O    2.732982   2.365063   1.299778   3.001363   0.000000
    21  H    1.758508   2.144262   3.420866   1.084741   3.952311
    22  H    3.540246   3.212961   1.876426   3.832703   0.963770
    23  H    4.125032   2.058564   2.923499   3.272482   4.001111
    24  N    3.414173   1.472286   2.398520   2.479467   3.574866
    25  H    3.538430   2.057968   3.218381   2.482913   4.341864
    26  H    1.766847   2.166933   2.756958   1.085911   3.427109
    27  Cu   4.610600   2.925850   2.794015   3.777162   4.066400
    28  Cl   6.413799   4.585431   4.879479   5.420353   6.162354
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.836556   0.000000
    23  H    3.399182   4.686453   0.000000
    24  N    2.749391   4.267342   1.010557   0.000000
    25  H    2.407701   5.082983   1.610631   1.010133   0.000000
    26  H    1.766773   4.085948   3.675477   2.717381   2.609531
    27  Cu   4.350369   4.360189   2.514709   2.026549   2.556304
    28  Cl   5.620505   6.523860   3.149243   3.190266   3.264416
                   26         27         28
    26  H    0.000000
    27  Cu   3.483548   0.000000
    28  Cl   5.180232   2.279440   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.587685   -1.365896   -1.004343
      2          6           0        2.582053   -0.425964   -0.355886
      3          1           0        4.383928   -1.608422   -0.311014
      4          1           0        4.022489   -0.882139   -1.872364
      5          1           0        3.111351   -2.288929   -1.322776
      6          6           0        1.934269   -0.991500    0.889259
      7          7           0        1.510810   -0.001351   -1.271503
      8          1           0        3.091068    0.475834   -0.021194
      9          1           0        1.873331    0.695185   -1.906825
     10          1           0        1.215082   -0.783139   -1.842956
     11          8           0        2.758892   -1.653096    1.661230
     12          1           0        2.305567   -1.945930    2.458697
     13          8           0        0.766267   -0.813009    1.166484
     14          1           0       -3.831300    0.367297    0.287133
     15          8           0       -1.312499   -0.673757   -1.266519
     16          1           0       -3.554682   -1.784572    1.495749
     17          6           0       -2.837154   -0.030446    0.464616
     18          6           0       -2.418661   -0.797279   -0.763739
     19          6           0       -2.870022   -0.963691    1.673228
     20          8           0       -3.316614   -1.617853   -1.221734
     21          1           0       -3.215472   -0.411392    2.540577
     22          1           0       -2.984583   -2.106083   -1.983469
     23          1           0       -2.226030    1.926651    0.280267
     24          7           0       -1.864243    1.058804    0.650642
     25          1           0       -1.702582    1.227282    1.633418
     26          1           0       -1.882207   -1.364317    1.880406
     27         29           0       -0.107047    0.699810   -0.292907
     28         17           0        0.819708    2.723317    0.199423
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6773455      0.3706791      0.3154848
 Leave Link  202 at Mon Aug  2 14:13:24 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1580.8606302803 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2137
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.68D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.80%
 GePol: Cavity surface area                          =    290.423 Ang**2
 GePol: Cavity volume                                =    304.022 Ang**3
 Leave Link  301 at Mon Aug  2 14:13:24 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.57D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.61D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 14:13:25 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 14:13:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999851    0.015711   -0.006023    0.003762 Ang=   1.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05986527971    
 Leave Link  401 at Mon Aug  2 14:13:28 2021, MaxMem=  4294967296 cpu:        39.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13700307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2116.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2114    799.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2116.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.45D-12 for   1882   1880.
 E= -2747.59127718458    
 DIIS: error= 5.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59127718458     IErMin= 1 ErrMin= 5.31D-03
 ErrMax= 5.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-02 BMatP= 5.39D-02
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.477 Goal=   None    Shift=    0.000
 GapD=    0.477 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.51D-03 MaxDP=3.38D-01              OVMax= 1.61D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.45D-03    CP:  1.03D+00
 E= -2747.60039301382     Delta-E=       -0.009115829238 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60039301382     IErMin= 2 ErrMin= 3.90D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-04 BMatP= 5.39D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com: -0.518D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.516D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.96D-04 MaxDP=4.66D-02 DE=-9.12D-03 OVMax= 4.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.80D-04    CP:  1.03D+00  1.02D+00
 E= -2747.60074281918     Delta-E=       -0.000349805361 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60074281918     IErMin= 3 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 7.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.241D-01 0.317D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.240D-01 0.317D+00 0.707D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.86D-04 MaxDP=5.12D-02 DE=-3.50D-04 OVMax= 2.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.86D-04    CP:  1.03D+00  1.06D+00  5.82D-01
 E= -2747.60078188050     Delta-E=       -0.000039061325 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60078188050     IErMin= 4 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-05 BMatP= 2.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
 Coeff-Com: -0.222D-03-0.926D-01 0.395D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.960D-01 0.904D+00
 Coeff:     -0.222D-03-0.925D-01 0.395D+00 0.698D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.42D-02 DE=-3.91D-05 OVMax= 1.28D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  1.03D+00  1.05D+00  8.37D-01  7.98D-01
 E= -2747.60080512905     Delta-E=       -0.000023248547 Rises=F Damp=F
 DIIS: error= 7.48D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60080512905     IErMin= 5 ErrMin= 7.48D-05
 ErrMax= 7.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 9.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.956D-03-0.573D-01 0.148D+00 0.318D+00 0.591D+00
 Coeff:      0.956D-03-0.573D-01 0.148D+00 0.318D+00 0.591D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=2.77D-03 DE=-2.32D-05 OVMax= 7.51D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.03D+00  1.05D+00  8.15D-01  8.93D-01  9.22D-01
 E= -2747.60080940981     Delta-E=       -0.000004280757 Rises=F Damp=F
 DIIS: error= 7.25D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60080940981     IErMin= 6 ErrMin= 7.25D-05
 ErrMax= 7.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 7.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-03 0.122D-01-0.843D-01-0.132D+00 0.163D+00 0.104D+01
 Coeff:      0.346D-03 0.122D-01-0.843D-01-0.132D+00 0.163D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=5.34D-03 DE=-4.28D-06 OVMax= 1.33D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.03D+00  1.05D+00  8.68D-01  8.52D-01  1.27D+00
                    CP:  1.43D+00
 E= -2747.60081527865     Delta-E=       -0.000005868845 Rises=F Damp=F
 DIIS: error= 6.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60081527865     IErMin= 7 ErrMin= 6.37D-05
 ErrMax= 6.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 3.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-03 0.368D-01-0.119D+00-0.229D+00-0.238D+00 0.510D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.341D-03 0.368D-01-0.119D+00-0.229D+00-0.238D+00 0.510D+00
 Coeff:      0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.50D-05 MaxDP=5.59D-03 DE=-5.87D-06 OVMax= 1.67D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.03D+00  1.06D+00  8.70D-01  9.14D-01  1.61D+00
                    CP:  2.28D+00  1.45D+00
 E= -2747.60082131080     Delta-E=       -0.000006032147 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60082131080     IErMin= 8 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 2.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.615D-03 0.736D-02 0.303D-01 0.277D-01-0.327D+00-0.907D+00
 Coeff-Com:  0.514D+00 0.165D+01
 Coeff:     -0.615D-03 0.736D-02 0.303D-01 0.277D-01-0.327D+00-0.907D+00
 Coeff:      0.514D+00 0.165D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.54D-05 MaxDP=1.29D-02 DE=-6.03D-06 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.03D+00  1.06D+00  9.15D-01  9.18D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00
 E= -2747.60082948414     Delta-E=       -0.000008173344 Rises=F Damp=F
 DIIS: error= 3.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60082948414     IErMin= 9 ErrMin= 3.00D-05
 ErrMax= 3.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.281D-01 0.993D-01 0.188D+00 0.102D+00-0.622D+00
 Coeff-Com: -0.714D+00 0.399D+00 0.158D+01
 Coeff:      0.128D-03-0.281D-01 0.993D-01 0.188D+00 0.102D+00-0.622D+00
 Coeff:     -0.714D+00 0.399D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.39D-05 MaxDP=1.18D-02 DE=-8.17D-06 OVMax= 3.40D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.55D-05    CP:  1.03D+00  1.07D+00  9.50D-01  9.33D-01  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.60083332446     Delta-E=       -0.000003840312 Rises=F Damp=F
 DIIS: error= 7.94D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60083332446     IErMin=10 ErrMin= 7.94D-06
 ErrMax= 7.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 5.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.112D-01 0.270D-01 0.575D-01 0.924D-01-0.275D-01
 Coeff-Com: -0.349D+00-0.175D+00 0.528D+00 0.858D+00
 Coeff:      0.169D-03-0.112D-01 0.270D-01 0.575D-01 0.924D-01-0.275D-01
 Coeff:     -0.349D+00-0.175D+00 0.528D+00 0.858D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=2.90D-03 DE=-3.84D-06 OVMax= 7.86D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  1.03D+00  1.07D+00  9.56D-01  9.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.25D+00
 E= -2747.60083354361     Delta-E=       -0.000000219157 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60083354361     IErMin=11 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 8.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04 0.219D-02-0.976D-02-0.178D-01 0.527D-03 0.825D-01
 Coeff-Com:  0.525D-01-0.879D-01-0.151D+00 0.149D+00 0.980D+00
 Coeff:      0.113D-04 0.219D-02-0.976D-02-0.178D-01 0.527D-03 0.825D-01
 Coeff:      0.525D-01-0.879D-01-0.151D+00 0.149D+00 0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.93D-06 MaxDP=9.39D-04 DE=-2.19D-07 OVMax= 1.74D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.03D+00  1.07D+00  9.55D-01  9.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.34D+00
 E= -2747.60083357100     Delta-E=       -0.000000027384 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60083357100     IErMin=12 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-04 0.278D-02-0.824D-02-0.168D-01-0.137D-01 0.313D-01
 Coeff-Com:  0.864D-01-0.723D-02-0.149D+00-0.919D-01 0.397D+00 0.769D+00
 Coeff:     -0.241D-04 0.278D-02-0.824D-02-0.168D-01-0.137D-01 0.313D-01
 Coeff:      0.864D-01-0.723D-02-0.149D+00-0.919D-01 0.397D+00 0.769D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.82D-07 MaxDP=6.62D-05 DE=-2.74D-08 OVMax= 5.56D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.48D-07    CP:  1.03D+00  1.07D+00  9.55D-01  9.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.41D+00  1.23D+00
 E= -2747.60083358402     Delta-E=       -0.000000013024 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60083358402     IErMin=13 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 9.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-05-0.118D-02 0.548D-02 0.974D-02 0.710D-03-0.501D-01
 Coeff-Com: -0.244D-01 0.482D-01 0.839D-01-0.891D-01-0.561D+00 0.186D-01
 Coeff-Com:  0.156D+01
 Coeff:     -0.682D-05-0.118D-02 0.548D-02 0.974D-02 0.710D-03-0.501D-01
 Coeff:     -0.244D-01 0.482D-01 0.839D-01-0.891D-01-0.561D+00 0.186D-01
 Coeff:      0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.09D-04 DE=-1.30D-08 OVMax= 1.32D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.37D-07    CP:  1.03D+00  1.07D+00  9.56D-01  9.49D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.50D+00  1.54D+00  2.51D+00
 E= -2747.60083360374     Delta-E=       -0.000000019715 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60083360374     IErMin=14 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04-0.318D-02 0.102D-01 0.204D-01 0.122D-01-0.472D-01
 Coeff-Com: -0.998D-01 0.302D-01 0.184D+00 0.459D-01-0.690D+00-0.760D+00
 Coeff-Com:  0.812D+00 0.148D+01
 Coeff:      0.191D-04-0.318D-02 0.102D-01 0.204D-01 0.122D-01-0.472D-01
 Coeff:     -0.998D-01 0.302D-01 0.184D+00 0.459D-01-0.690D+00-0.760D+00
 Coeff:      0.812D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=3.68D-04 DE=-1.97D-08 OVMax= 2.07D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.03D+00  1.07D+00  9.55D-01  9.55D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.66D+00  2.13D+00  3.00D+00  2.64D+00
 E= -2747.60083362258     Delta-E=       -0.000000018842 Rises=F Damp=F
 DIIS: error= 8.78D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60083362258     IErMin=15 ErrMin= 8.78D-07
 ErrMax= 8.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04-0.756D-03 0.143D-02 0.367D-02 0.413D-02 0.105D-01
 Coeff-Com: -0.348D-01-0.136D-01 0.389D-01 0.710D-01-0.287D-01-0.384D+00
 Coeff-Com: -0.478D+00 0.725D+00 0.108D+01
 Coeff:      0.124D-04-0.756D-03 0.143D-02 0.367D-02 0.413D-02 0.105D-01
 Coeff:     -0.348D-01-0.136D-01 0.389D-01 0.710D-01-0.287D-01-0.384D+00
 Coeff:     -0.478D+00 0.725D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=3.07D-04 DE=-1.88D-08 OVMax= 1.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.28D-07    CP:  1.03D+00  1.07D+00  9.54D-01  9.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.74D+00  2.53D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.60083362813     Delta-E=       -0.000000005556 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60083362813     IErMin=16 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05 0.591D-03-0.214D-02-0.414D-02-0.162D-02 0.157D-01
 Coeff-Com:  0.147D-01-0.134D-01-0.335D-01 0.105D-01 0.163D+00 0.757D-01
 Coeff-Com: -0.340D+00-0.167D+00 0.323D+00 0.959D+00
 Coeff:     -0.155D-05 0.591D-03-0.214D-02-0.414D-02-0.162D-02 0.157D-01
 Coeff:      0.147D-01-0.134D-01-0.335D-01 0.105D-01 0.163D+00 0.757D-01
 Coeff:     -0.340D+00-0.167D+00 0.323D+00 0.959D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.44D-07 MaxDP=7.63D-05 DE=-5.56D-09 OVMax= 4.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.03D+00  1.07D+00  9.54D-01  9.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.72D+00  2.57D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.49D+00
 E= -2747.60083362855     Delta-E=       -0.000000000414 Rises=F Damp=F
 DIIS: error= 4.60D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60083362855     IErMin=17 ErrMin= 4.60D-08
 ErrMax= 4.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05 0.198D-03-0.623D-03-0.123D-02-0.724D-03 0.281D-02
 Coeff-Com:  0.601D-02-0.187D-02-0.110D-01-0.285D-02 0.420D-01 0.512D-01
 Coeff-Com: -0.379D-01-0.102D+00-0.273D-01 0.217D+00 0.866D+00
 Coeff:     -0.127D-05 0.198D-03-0.623D-03-0.123D-02-0.724D-03 0.281D-02
 Coeff:      0.601D-02-0.187D-02-0.110D-01-0.285D-02 0.420D-01 0.512D-01
 Coeff:     -0.379D-01-0.102D+00-0.273D-01 0.217D+00 0.866D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.72D-05 DE=-4.14D-10 OVMax= 4.82D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.82D-08    CP:  1.03D+00  1.07D+00  9.54D-01  9.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.72D+00  2.57D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.55D+00  9.51D-01
 E= -2747.60083362858     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60083362858     IErMin=18 ErrMin= 2.66D-08
 ErrMax= 2.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-07-0.346D-04 0.137D-03 0.284D-03-0.692D-05-0.130D-02
 Coeff-Com: -0.812D-03 0.151D-02 0.191D-02-0.190D-02-0.116D-01 0.202D-02
 Coeff-Com:  0.371D-01-0.216D-02-0.524D-01-0.805D-01 0.216D+00 0.892D+00
 Coeff:     -0.628D-07-0.346D-04 0.137D-03 0.284D-03-0.692D-05-0.130D-02
 Coeff:     -0.812D-03 0.151D-02 0.191D-02-0.190D-02-0.116D-01 0.202D-02
 Coeff:      0.371D-01-0.216D-02-0.524D-01-0.805D-01 0.216D+00 0.892D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.12D-08 MaxDP=9.64D-06 DE=-3.37D-11 OVMax= 9.61D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.03D+00  1.07D+00  9.54D-01  9.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.71D+00  2.57D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.57D+00  9.77D-01  1.29D+00
 E= -2747.60083362854     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.60083362858     IErMin=19 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-13 BMatP= 2.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-06-0.302D-04 0.100D-03 0.205D-03 0.340D-04-0.494D-03
 Coeff-Com: -0.964D-03 0.612D-03 0.164D-02-0.145D-03-0.762D-02-0.609D-02
 Coeff-Com:  0.120D-01 0.123D-01-0.521D-02-0.432D-01-0.893D-01 0.167D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.131D-06-0.302D-04 0.100D-03 0.205D-03 0.340D-04-0.494D-03
 Coeff:     -0.964D-03 0.612D-03 0.164D-02-0.145D-03-0.762D-02-0.609D-02
 Coeff:      0.120D-01 0.123D-01-0.521D-02-0.432D-01-0.893D-01 0.167D+00
 Coeff:      0.959D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=4.96D-06 DE= 4.27D-11 OVMax= 3.01D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.78D-09    CP:  1.03D+00  1.07D+00  9.54D-01  9.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.71D+00  2.56D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.57D+00  1.00D+00  1.35D+00  1.50D+00
 E= -2747.60083362857     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 7.48D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60083362858     IErMin=20 ErrMin= 7.48D-09
 ErrMax= 7.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 5.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-07 0.171D-05-0.872D-05-0.190D-04-0.113D-04 0.188D-03
 Coeff-Com: -0.357D-04-0.142D-03-0.981D-04 0.281D-03 0.757D-03-0.152D-02
 Coeff-Com: -0.515D-02 0.279D-02 0.102D-01 0.826D-02-0.674D-01-0.164D+00
 Coeff-Com:  0.215D+00 0.100D+01
 Coeff:      0.258D-07 0.171D-05-0.872D-05-0.190D-04-0.113D-04 0.188D-03
 Coeff:     -0.357D-04-0.142D-03-0.981D-04 0.281D-03 0.757D-03-0.152D-02
 Coeff:     -0.515D-02 0.279D-02 0.102D-01 0.826D-02-0.674D-01-0.164D+00
 Coeff:      0.215D+00 0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.63D-06 DE=-3.09D-11 OVMax= 2.48D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60083362835     Delta-E=        0.000000000220 Rises=F Damp=F
 DIIS: error= 6.36D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60083362858     IErMin=20 ErrMin= 6.36D-09
 ErrMax= 6.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 1.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-05-0.322D-04-0.666D-04-0.398D-05 0.174D-03 0.302D-03
 Coeff-Com: -0.226D-03-0.525D-03 0.109D-03 0.254D-02 0.162D-02-0.482D-02
 Coeff-Com: -0.324D-02 0.350D-02 0.153D-01 0.164D-01-0.850D-01-0.264D+00
 Coeff-Com:  0.189D+00 0.113D+01
 Coeff:      0.934D-05-0.322D-04-0.666D-04-0.398D-05 0.174D-03 0.302D-03
 Coeff:     -0.226D-03-0.525D-03 0.109D-03 0.254D-02 0.162D-02-0.482D-02
 Coeff:     -0.324D-02 0.350D-02 0.153D-01 0.164D-01-0.850D-01-0.264D+00
 Coeff:      0.189D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.50D-08 MaxDP=5.44D-06 DE= 2.20D-10 OVMax= 2.81D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00
 E= -2747.60083362830     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 5.16D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60083362858     IErMin=20 ErrMin= 5.16D-09
 ErrMax= 5.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-14 BMatP= 7.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-06 0.213D-05 0.858D-05-0.732D-04 0.401D-04 0.402D-04
 Coeff-Com:  0.118D-04-0.923D-04-0.208D-03 0.537D-03 0.184D-02-0.867D-03
 Coeff-Com: -0.390D-02-0.369D-02 0.230D-01 0.659D-01-0.507D-01-0.380D+00
 Coeff-Com: -0.138D+00 0.149D+01
 Coeff:      0.744D-06 0.213D-05 0.858D-05-0.732D-04 0.401D-04 0.402D-04
 Coeff:      0.118D-04-0.923D-04-0.208D-03 0.537D-03 0.184D-02-0.867D-03
 Coeff:     -0.390D-02-0.369D-02 0.230D-01 0.659D-01-0.507D-01-0.380D+00
 Coeff:     -0.138D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=3.32D-06 DE= 5.09D-11 OVMax= 3.23D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.00D+00  1.54D+00
 E= -2747.60083362829     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.78D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.60083362858     IErMin=20 ErrMin= 3.78D-09
 ErrMax= 3.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 3.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.53D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.53D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.69D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.72D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.76D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.795D-05-0.223D-04 0.207D-06 0.383D-03 0.578D-03-0.830D-03
 Coeff-Com: -0.103D-02-0.299D-03 0.610D-03 0.105D-01 0.360D-01-0.357D-01
 Coeff-Com: -0.285D+00-0.212D+00 0.149D+01
 Coeff:     -0.795D-05-0.223D-04 0.207D-06 0.383D-03 0.578D-03-0.830D-03
 Coeff:     -0.103D-02-0.299D-03 0.610D-03 0.105D-01 0.360D-01-0.357D-01
 Coeff:     -0.285D+00-0.212D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.19D-06 DE= 8.19D-12 OVMax= 3.08D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.61D-09    CP:  1.00D+00  1.42D+00  2.09D+00
 E= -2747.60083362831     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 2.47D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.60083362858     IErMin=16 ErrMin= 2.47D-09
 ErrMax= 2.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 1.89D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.18D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.111D-04-0.111D-03-0.291D-03-0.272D-03 0.452D-03 0.122D-02
 Coeff-Com:  0.200D-03-0.113D-01-0.138D-01 0.734D-01 0.172D+00-0.972D-01
 Coeff-Com: -0.912D+00 0.348D+00 0.144D+01
 Coeff:      0.111D-04-0.111D-03-0.291D-03-0.272D-03 0.452D-03 0.122D-02
 Coeff:      0.200D-03-0.113D-01-0.138D-01 0.734D-01 0.172D+00-0.972D-01
 Coeff:     -0.912D+00 0.348D+00 0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.87D-09 MaxDP=6.66D-07 DE=-2.09D-11 OVMax= 3.31D-07

 Error on total polarization charges =  0.01403
 SCF Done:  E(UBHandHLYP) =  -2747.60083363     A.U. after   24 cycles
            NFock= 24  Conv=0.69D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212206131D+03 PE=-9.668913840842D+03 EE= 2.601240170802D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 14:17:08 2021, MaxMem=  4294967296 cpu:      3507.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15382726D+03


 **** Warning!!: The largest beta MO coefficient is  0.14964511D+03

 Leave Link  801 at Mon Aug  2 14:17:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 14:17:09 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 14:17:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 14:21:40 2021, MaxMem=  4294967296 cpu:      4304.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+01 3.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-01 1.48D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-03 6.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-05 5.37D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-07 3.56D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-09 4.42D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-11 3.13D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.69D-15 4.59D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D-15 2.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.25D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 14:39:56 2021, MaxMem=  4294967296 cpu:     17542.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Mon Aug  2 14:40:05 2021, MaxMem=  4294967296 cpu:       134.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 14:40:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:      3516.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.75225152D+00-3.04927321D+00-8.20901415D-01
 Polarizability= 1.71061348D+02 4.51705590D+00 1.52174657D+02
                -5.62121741D+00 2.79433852D+00 1.43235469D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000093395   -0.000064114   -0.000005593
      2        6           0.000045593   -0.000106316    0.000227390
      3        1           0.000002690    0.000016775    0.000012770
      4        1          -0.000042978    0.000058025    0.000001452
      5        1          -0.000120229   -0.000059913    0.000017485
      6        6           0.000054925   -0.000015078    0.000013424
      7        7           0.000012467    0.000033125   -0.000058377
      8        1           0.000103991    0.000002584    0.000151541
      9        1           0.000055935   -0.000090469    0.000001713
     10        1          -0.000192110    0.000295289   -0.000151643
     11        8          -0.000096202   -0.000034632   -0.000018077
     12        1          -0.000001628    0.000039870   -0.000012966
     13        8           0.000084451    0.000057487   -0.000005530
     14        1          -0.000034773   -0.000095319   -0.000037385
     15        8           0.000079476   -0.000038924   -0.000047985
     16        1          -0.000010888   -0.000016367    0.000008930
     17        6           0.000054729    0.000126063    0.000027932
     18        6          -0.000032960    0.000005095    0.000060671
     19        6           0.000028479    0.000028433    0.000036176
     20        8          -0.000022137   -0.000000319   -0.000009109
     21        1           0.000010189   -0.000047131    0.000007645
     22        1          -0.000011264   -0.000061226   -0.000004437
     23        1          -0.000032641    0.000049965    0.000054435
     24        7           0.000086458    0.000063246   -0.000050091
     25        1          -0.000055347   -0.000027129   -0.000030215
     26        1           0.000026912   -0.000002461   -0.000026046
     27       29          -0.000182307   -0.000132783    0.000030939
     28       17           0.000095773    0.000016225   -0.000195050
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000295289 RMS     0.000077746
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000262542 RMS     0.000068832
 Search for a local minimum.
 Step number   9 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68832D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.86D-06 DEPred=-3.73D-05 R=-1.84D-01
 Trust test=-1.84D-01 RLast= 4.17D-01 DXMaxT set to 1.20D+00
 ITU= -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00020   0.00025   0.00166   0.00255   0.00296
     Eigenvalues ---    0.00303   0.00340   0.00470   0.01204   0.01391
     Eigenvalues ---    0.01980   0.01984   0.02164   0.02555   0.03015
     Eigenvalues ---    0.03522   0.03792   0.03944   0.04127   0.04501
     Eigenvalues ---    0.04548   0.04625   0.04789   0.04828   0.04890
     Eigenvalues ---    0.04918   0.05114   0.05459   0.05603   0.05783
     Eigenvalues ---    0.06083   0.06145   0.08038   0.08182   0.08468
     Eigenvalues ---    0.09753   0.11129   0.12164   0.13288   0.13400
     Eigenvalues ---    0.13768   0.14404   0.15736   0.15781   0.16047
     Eigenvalues ---    0.16109   0.17171   0.18364   0.20117   0.20670
     Eigenvalues ---    0.24916   0.25361   0.26042   0.29355   0.30396
     Eigenvalues ---    0.31013   0.33829   0.34075   0.35999   0.36092
     Eigenvalues ---    0.36152   0.36419   0.36488   0.36514   0.36784
     Eigenvalues ---    0.37137   0.37307   0.46897   0.47530   0.47719
     Eigenvalues ---    0.47754   0.49733   0.51378   0.55175   0.55225
     Eigenvalues ---    0.71064   0.81505   0.89092
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-3.93283767D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.6248317474D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.46127    0.73332   -0.19459
 Iteration  1 RMS(Cart)=  0.03590395 RMS(Int)=  0.00032587
 Iteration  2 RMS(Cart)=  0.00068801 RMS(Int)=  0.00005010
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00005010
 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87541   0.00005  -0.00016   0.00025   0.00009   2.87550
    R2        2.04713  -0.00001   0.00000  -0.00001  -0.00001   2.04712
    R3        2.04975   0.00006   0.00002  -0.00001   0.00001   2.04976
    R4        2.05301  -0.00002  -0.00017   0.00007  -0.00010   2.05291
    R5        2.85958  -0.00004   0.00031  -0.00034  -0.00003   2.85955
    R6        2.78131  -0.00005   0.00033   0.00017   0.00050   2.78181
    R7        2.05655  -0.00017   0.00004  -0.00028  -0.00024   2.05632
    R8        2.47377   0.00007  -0.00017  -0.00019  -0.00036   2.47341
    R9        2.29346   0.00005   0.00002   0.00021   0.00023   2.29369
   R10        1.90873  -0.00010  -0.00019  -0.00005  -0.00024   1.90850
   R11        1.91339  -0.00025  -0.00026  -0.00018  -0.00044   1.91296
   R12        3.81085   0.00018   0.00153   0.00046   0.00199   3.81284
   R13        1.81965  -0.00003   0.00000  -0.00002  -0.00001   1.81963
   R14        2.05105  -0.00002   0.00016  -0.00027  -0.00011   2.05094
   R15        2.30797   0.00001  -0.00030  -0.00014  -0.00040   2.30758
   R16        3.91302   0.00004   0.00500   0.00625   0.01122   3.92424
   R17        2.04763   0.00000  -0.00001   0.00007   0.00005   2.04769
   R18        2.84843   0.00002   0.00015  -0.00027  -0.00006   2.84837
   R19        2.88625   0.00002  -0.00003   0.00024   0.00021   2.88646
   R20        2.78222   0.00004   0.00015  -0.00040  -0.00023   2.78199
   R21        2.45622  -0.00001   0.00047  -0.00002   0.00046   2.45668
   R22        2.04986   0.00002   0.00004   0.00002   0.00007   2.04993
   R23        2.05207  -0.00004  -0.00016  -0.00006  -0.00022   2.05185
   R24        1.82126  -0.00003  -0.00006  -0.00003  -0.00009   1.82117
   R25        1.90968  -0.00001   0.00004   0.00018   0.00022   1.90990
   R26        1.90888   0.00006  -0.00003   0.00017   0.00014   1.90901
   R27        3.82962  -0.00002   0.00053  -0.00084  -0.00036   3.82926
   R28        4.30752   0.00011  -0.00081   0.00157   0.00077   4.30828
    A1        1.92977  -0.00002  -0.00011  -0.00030  -0.00041   1.92937
    A2        1.90760   0.00002  -0.00010   0.00025   0.00016   1.90776
    A3        1.93903   0.00011   0.00000   0.00039   0.00040   1.93943
    A4        1.89377  -0.00003   0.00011  -0.00024  -0.00013   1.89364
    A5        1.89616  -0.00008  -0.00018  -0.00023  -0.00042   1.89574
    A6        1.89665  -0.00001   0.00028   0.00012   0.00040   1.89705
    A7        1.98529  -0.00001   0.00028  -0.00117  -0.00089   1.98440
    A8        1.97591   0.00026  -0.00033   0.00050   0.00018   1.97609
    A9        1.91115  -0.00006  -0.00164  -0.00008  -0.00172   1.90943
   A10        1.88403  -0.00017   0.00195   0.00049   0.00244   1.88647
   A11        1.83056   0.00006  -0.00112   0.00026  -0.00085   1.82971
   A12        1.86784  -0.00010   0.00084   0.00003   0.00087   1.86871
   A13        1.98718   0.00002  -0.00007  -0.00029  -0.00036   1.98682
   A14        2.14715  -0.00011   0.00002   0.00053   0.00055   2.14771
   A15        2.14822   0.00009   0.00000  -0.00022  -0.00022   2.14799
   A16        1.90606   0.00015  -0.00048   0.00054   0.00006   1.90612
   A17        1.91871  -0.00006  -0.00039  -0.00027  -0.00066   1.91804
   A18        1.96313  -0.00013   0.00529  -0.00005   0.00524   1.96837
   A19        1.85697  -0.00009  -0.00085  -0.00013  -0.00098   1.85600
   A20        1.93200   0.00000  -0.00256  -0.00074  -0.00329   1.92871
   A21        1.88391   0.00014  -0.00136   0.00063  -0.00073   1.88317
   A22        1.92359  -0.00002   0.00028   0.00007   0.00035   1.92394
   A23        1.98317  -0.00003  -0.00097  -0.00121  -0.00226   1.98091
   A24        1.88334   0.00003  -0.00138   0.00300   0.00161   1.88495
   A25        1.91092  -0.00005  -0.00057  -0.00027  -0.00084   1.91008
   A26        1.93352   0.00003  -0.00055   0.00148   0.00093   1.93445
   A27        1.91770  -0.00003   0.00196  -0.00271  -0.00073   1.91697
   A28        1.87117   0.00000   0.00033  -0.00110  -0.00076   1.87041
   A29        1.94582   0.00001   0.00020  -0.00034  -0.00015   1.94568
   A30        2.13588   0.00002   0.00088  -0.00119  -0.00028   2.13559
   A31        2.14659   0.00006  -0.00011   0.00057   0.00046   2.14705
   A32        2.00041  -0.00008  -0.00075   0.00056  -0.00020   2.00021
   A33        1.92504   0.00002  -0.00002  -0.00051  -0.00053   1.92452
   A34        1.89174  -0.00003   0.00002  -0.00037  -0.00035   1.89139
   A35        1.90343  -0.00001   0.00025   0.00016   0.00040   1.90383
   A36        1.90549   0.00005  -0.00048   0.00055   0.00008   1.90557
   A37        1.93566  -0.00001  -0.00011   0.00024   0.00013   1.93579
   A38        1.90179  -0.00002   0.00035  -0.00008   0.00027   1.90206
   A39        1.93939   0.00004  -0.00031   0.00001  -0.00031   1.93909
   A40        1.93101   0.00005  -0.00021  -0.00008  -0.00025   1.93075
   A41        1.93059   0.00001  -0.00031   0.00029   0.00002   1.93061
   A42        1.96395  -0.00002   0.00070  -0.00139  -0.00083   1.96311
   A43        1.84486   0.00001  -0.00016   0.00024   0.00006   1.84492
   A44        1.86702  -0.00003   0.00069  -0.00263  -0.00188   1.86514
   A45        1.92172  -0.00002  -0.00073   0.00360   0.00290   1.92461
   A46        1.57903  -0.00007  -0.00227   0.00151  -0.00049   1.57854
   A47        2.95783  -0.00005  -0.00425   0.00381  -0.00088   2.95695
   A48        1.65820   0.00016   0.00274   0.00125   0.00390   1.66209
   A49        1.40164   0.00002  -0.00119  -0.00195  -0.00311   1.39853
   A50        2.75740  -0.00004  -0.00529  -0.00459  -0.00992   2.74748
   A51        1.66565  -0.00011   0.00176  -0.00394  -0.00220   1.66346
    D1       -1.03550  -0.00003  -0.00296   0.00181  -0.00115  -1.03664
    D2        3.08856  -0.00001  -0.00556   0.00167  -0.00389   3.08467
    D3        1.00600  -0.00001  -0.00528   0.00136  -0.00393   1.00207
    D4       -3.11903   0.00000  -0.00297   0.00213  -0.00084  -3.11987
    D5        1.00503   0.00002  -0.00557   0.00199  -0.00358   1.00144
    D6       -1.07753   0.00003  -0.00529   0.00167  -0.00362  -1.08115
    D7        1.07133  -0.00007  -0.00326   0.00157  -0.00168   1.06964
    D8       -1.08780  -0.00005  -0.00586   0.00143  -0.00443  -1.09223
    D9        3.11282  -0.00005  -0.00559   0.00112  -0.00446   3.10836
   D10        0.70031  -0.00003  -0.00626   0.01072   0.00446   0.70477
   D11       -2.47838  -0.00007  -0.00777   0.01122   0.00345  -2.47493
   D12        2.90852   0.00018  -0.00495   0.01092   0.00597   2.91449
   D13       -0.27016   0.00013  -0.00646   0.01142   0.00496  -0.26520
   D14       -1.38752   0.00001  -0.00368   0.01130   0.00762  -1.37989
   D15        1.71698  -0.00003  -0.00519   0.01180   0.00661   1.72359
   D16       -1.32765   0.00000  -0.01373  -0.01391  -0.02764  -1.35528
   D17        0.70358  -0.00007  -0.01525  -0.01390  -0.02916   0.67443
   D18        2.80336  -0.00002  -0.01374  -0.01333  -0.02707   2.77629
   D19        2.74185  -0.00005  -0.01537  -0.01313  -0.02850   2.71335
   D20       -1.51010  -0.00011  -0.01690  -0.01312  -0.03002  -1.54013
   D21        0.58967  -0.00007  -0.01539  -0.01255  -0.02794   0.56174
   D22        0.77964   0.00001  -0.01540  -0.01368  -0.02908   0.75056
   D23        2.81087  -0.00005  -0.01692  -0.01367  -0.03060   2.78027
   D24       -1.37254  -0.00001  -0.01541  -0.01310  -0.02851  -1.40105
   D25        3.08596  -0.00004  -0.00053   0.00005  -0.00048   3.08548
   D26       -0.01852   0.00000   0.00098  -0.00046   0.00052  -0.01800
   D27       -2.17077   0.00015   0.04092   0.00144   0.04238  -2.12839
   D28       -1.66960   0.00010   0.05068  -0.04093   0.00974  -1.65986
   D29        1.34336   0.00016   0.04632   0.00549   0.05180   1.39516
   D30        1.97480   0.00005   0.03967   0.00131   0.04099   2.01579
   D31        2.47597   0.00000   0.04942  -0.04106   0.00835   2.48432
   D32       -0.79426   0.00006   0.04506   0.00535   0.05041  -0.74385
   D33       -0.05103   0.00008   0.04285   0.00150   0.04437  -0.00666
   D34        0.45014   0.00003   0.05261  -0.04087   0.01173   0.46187
   D35       -2.82008   0.00009   0.04825   0.00554   0.05379  -2.76630
   D36       -0.01814   0.00006   0.01385  -0.00154   0.01236  -0.00577
   D37       -3.13159   0.00007   0.01246   0.00113   0.01361  -3.11798
   D38        2.89273  -0.00006  -0.01355   0.00138  -0.01195   2.88078
   D39       -0.15968  -0.00005  -0.00948  -0.00735  -0.01688  -0.17656
   D40       -1.56361   0.00018  -0.01475   0.00566  -0.00907  -1.57267
   D41        2.34274   0.00000  -0.01163   0.01587   0.00422   2.34695
   D42       -0.82482   0.00000  -0.01033   0.01341   0.00308  -0.82174
   D43       -1.85801  -0.00005  -0.01201   0.01577   0.00374  -1.85427
   D44        1.25762  -0.00005  -0.01072   0.01332   0.00260   1.26022
   D45        0.25933  -0.00005  -0.01041   0.01311   0.00267   0.26200
   D46       -2.90822  -0.00005  -0.00912   0.01066   0.00153  -2.90669
   D47        1.04517   0.00001   0.00002  -0.00351  -0.00349   1.04168
   D48       -1.03169   0.00000   0.00031  -0.00310  -0.00280  -1.03448
   D49       -3.12742   0.00000   0.00024  -0.00350  -0.00326  -3.13068
   D50       -1.02031   0.00001   0.00088  -0.00539  -0.00452  -1.02483
   D51       -3.09717   0.00001   0.00116  -0.00498  -0.00382  -3.10099
   D52        1.09028   0.00001   0.00110  -0.00538  -0.00428   1.08600
   D53       -3.09226   0.00002  -0.00094  -0.00206  -0.00300  -3.09526
   D54        1.11407   0.00001  -0.00066  -0.00165  -0.00230   1.11176
   D55       -0.98167   0.00001  -0.00072  -0.00205  -0.00276  -0.98444
   D56       -0.33037  -0.00006   0.00401  -0.02640  -0.02240  -0.35277
   D57        1.70794  -0.00002   0.00349  -0.02597  -0.02247   1.68548
   D58       -2.41773  -0.00005   0.00280  -0.02207  -0.01928  -2.43701
   D59        1.72050  -0.00001   0.00224  -0.02263  -0.02041   1.70010
   D60       -2.52437   0.00004   0.00173  -0.02220  -0.02047  -2.54484
   D61       -0.36686   0.00001   0.00104  -0.01830  -0.01728  -0.38415
   D62       -2.46315  -0.00003   0.00498  -0.02685  -0.02188  -2.48502
   D63       -0.42484   0.00001   0.00447  -0.02642  -0.02194  -0.44678
   D64        1.73267  -0.00002   0.00378  -0.02252  -0.01875   1.71392
   D65        0.01388   0.00004   0.00063   0.00185   0.00250   0.01637
   D66       -3.10158   0.00005  -0.00069   0.00436   0.00366  -3.09792
   D67       -0.21102   0.00007  -0.00623   0.05735   0.05113  -0.15990
   D68        0.29807   0.00002   0.00378   0.01436   0.01817   0.31624
   D69        3.05929   0.00000  -0.00186   0.01084   0.00899   3.06829
   D70       -2.33517   0.00004  -0.00686   0.06008   0.05322  -2.28195
   D71       -1.82607  -0.00001   0.00315   0.01709   0.02026  -1.80581
   D72        0.93515  -0.00002  -0.00249   0.01357   0.01109   0.94623
   D73        1.95141   0.00005  -0.00668   0.05941   0.05271   2.00413
   D74        2.46051   0.00000   0.00333   0.01642   0.01975   2.48026
   D75       -1.06146  -0.00002  -0.00231   0.01290   0.01058  -1.05088
         Item               Value     Threshold  Converged?
 Maximum Force            0.000263     0.000450     YES
 RMS     Force            0.000069     0.000300     YES
 Maximum Displacement     0.115862     0.001800     NO 
 RMS     Displacement     0.035832     0.001200     NO 
 Predicted change in Energy=-2.594397D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.984419    1.276549    2.340480
      2          6           0       -2.289967    1.005250    1.014002
      3          1           0       -3.971890    0.831228    2.350686
      4          1           0       -3.088385    2.347395    2.478418
      5          1           0       -2.413061    0.872325    3.171333
      6          6           0       -2.119922   -0.466570    0.706392
      7          7           0       -0.970896    1.649900    0.906905
      8          1           0       -2.901040    1.391105    0.200499
      9          1           0       -1.096119    2.631543    0.705253
     10          1           0       -0.490289    1.600934    1.796488
     11          8           0       -3.157569   -1.197220    1.026690
     12          1           0       -3.014275   -2.112452    0.763990
     13          8           0       -1.128868   -0.921284    0.173210
     14          1           0        3.469655   -1.017050   -1.173390
     15          8           0        1.653089    0.400765    0.957878
     16          1           0        2.693266   -3.051596    0.015717
     17          6           0        2.465618   -1.052612   -0.762843
     18          6           0        2.495947   -0.406474    0.598599
     19          6           0        2.019539   -2.507956   -0.635984
     20          8           0        3.469543   -0.802070    1.363888
     21          1           0        2.041017   -2.973970   -1.615326
     22          1           0        3.418465   -0.387679    2.232467
     23          1           0        2.034995    0.391472   -2.165014
     24          7           0        1.532539   -0.273221   -1.593013
     25          1           0        1.043398   -0.875773   -2.239688
     26          1           0        1.011714   -2.571029   -0.236913
     27         29           0        0.209433    0.787573   -0.483852
     28         17           0       -0.764313    1.833427   -2.260281
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521647   0.000000
     3  H    1.083288   2.155428   0.000000
     4  H    1.084688   2.140873   1.759448   0.000000
     5  H    1.086353   2.164924   1.762128   1.764093   0.000000
     6  C    2.540878   1.513206   2.796027   3.463581   2.820373
     7  N    2.499760   1.472070   3.429386   2.727620   2.795012
     8  H    2.144666   1.088155   2.466472   2.477600   3.055014
     9  H    2.841769   2.040938   3.770761   2.682159   3.303140
    10  H    2.573293   2.050845   3.608480   2.787891   2.473484
    11  O    2.806342   2.367228   2.555521   3.831005   3.071938
    12  H    3.737852   3.210482   3.478488   4.778597   3.881449
    13  O    3.601471   2.401378   3.986913   4.453982   3.722220
    14  H    7.698243   6.484415   8.438711   8.225757   7.553324
    15  O    4.917831   3.989517   5.810818   5.346306   4.653529
    16  H    7.508226   6.502860   8.059324   8.285016   7.171446
    17  C    6.690179   5.477916   7.394892   7.274116   6.556266
    18  C    5.991755   5.007045   6.814296   6.504020   5.687939
    19  C    6.944163   5.799734   7.481147   7.704857   6.750548
    20  O    6.850402   6.046551   7.682210   7.359872   6.377733
    21  H    7.679213   6.442436   8.146400   8.449049   7.585835
    22  H    6.616513   6.000925   7.491131   7.062593   6.039518
    23  H    6.802746   5.402608   7.527789   7.185828   6.963693
    24  N    6.186846   4.800268   6.860853   6.693065   6.291187
    25  H    6.467900   5.023551   7.009885   7.051309   6.654479
    26  H    6.116852   5.025501   6.565617   6.955194   5.933119
    27  Cu   4.291461   2.921978   5.051730   4.699329   4.499449
    28  Cl   5.138675   3.705999   5.705608   5.302899   5.757127
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.416590   0.000000
     8  H    2.077746   2.071579   0.000000
     9  H    3.262894   1.009934   2.247488   0.000000
    10  H    2.849313   1.012293   2.898780   1.618635   0.000000
    11  O    1.308874   3.591932   2.729070   4.360312   3.941654
    12  H    1.874063   4.283819   3.550388   5.117446   4.607145
    13  O    1.213769   2.678479   2.913500   3.592593   3.066659
    14  H    5.922836   5.582002   6.947844   6.139041   5.599569
    15  O    3.879578   2.906585   4.721704   3.549413   2.595716
    16  H    5.506920   6.026970   7.146188   6.865345   5.912039
    17  C    4.850698   4.679878   5.975015   5.330504   4.725343
    18  C    4.617519   4.042615   5.702390   4.705727   3.792391
    19  C    4.806700   5.348923   6.333599   6.157977   5.394361
    20  O    5.637994   5.092984   6.837237   5.750545   4.652079
    21  H    5.384315   6.067408   6.839227   6.829969   6.243214
    22  H    5.745333   5.017503   6.872344   5.641768   4.407155
    23  H    5.122943   4.478361   5.564114   4.802106   4.851119
    24  N    4.320315   4.026807   5.063921   4.541974   4.369555
    25  H    4.342053   4.509706   5.162542   5.054846   4.977648
    26  H    3.889179   4.801594   5.585649   5.691870   4.878115
    27  Cu   2.900939   2.017670   3.241548   2.553167   2.520142
    28  Cl   3.991091   3.179218   3.288874   3.088928   4.072654
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962909   0.000000
    13  O    2.218152   2.307089   0.000000
    14  H    6.985192   6.855268   4.792590   0.000000
    15  O    5.069588   5.304540   3.178491   3.138856   0.000000
    16  H    6.220373   5.832489   4.378554   2.481156   3.726719
    17  C    5.902844   5.786511   3.716688   1.085313   2.394449
    18  C    5.724577   5.770638   3.685820   2.112074   1.221117
    19  C    5.593296   5.239813   3.617290   2.148125   3.336966
    20  O    6.647440   6.642053   4.751558   2.546369   2.216114
    21  H    6.096096   5.653259   4.178582   2.462894   4.261538
    22  H    6.734499   6.819927   5.020309   3.463898   2.315766
    23  H    6.298701   6.351679   4.147367   2.241764   3.146172
    24  N    5.451030   5.441668   3.259236   2.117022   2.641181
    25  H    5.331104   5.197707   3.246981   2.653992   3.496527
    26  H    4.568037   4.173809   2.733486   3.055047   3.266565
    27  Cu   4.190208   4.512155   2.267812   3.789614   2.076619
    28  Cl   5.071161   5.456968   3.693672   5.218528   4.272341
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157294   0.000000
    18  C    2.715761   1.507294   0.000000
    19  C    1.083590   1.527451   2.483422   0.000000
    20  O    2.735057   2.365083   1.300020   3.002006   0.000000
    21  H    1.758339   2.144442   3.420593   1.084777   3.953928
    22  H    3.540671   3.212776   1.876410   3.831524   0.963721
    23  H    4.128394   2.058373   2.913204   3.277935   3.991945
    24  N    3.413894   1.472165   2.397723   2.479337   3.574203
    25  H    3.541628   2.057925   3.222734   2.487718   4.344810
    26  H    1.767027   2.167033   2.754328   1.085794   3.425303
    27  Cu   4.599806   2.924805   2.797427   3.762995   4.070555
    28  Cl   6.403005   4.583011   4.880538   5.407012   6.164899
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.836504   0.000000
    23  H    3.410043   4.675351   0.000000
    24  N    2.748289   4.266628   1.010675   0.000000
    25  H    2.405723   5.087175   1.610823   1.010206   0.000000
    26  H    1.766876   4.081336   3.679822   2.718490   2.624120
    27  Cu   4.334067   4.365488   2.513141   2.026359   2.558354
    28  Cl   5.603294   6.527919   3.150307   3.187278   3.256993
                   26         27         28
    26  H    0.000000
    27  Cu   3.461912   0.000000
    28  Cl   5.162123   2.279845   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.52D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.570567   -1.377921   -1.006410
      2          6           0        2.583175   -0.428910   -0.343203
      3          1           0        4.356416   -1.653907   -0.313745
      4          1           0        4.022262   -0.885758   -1.860983
      5          1           0        3.075246   -2.282674   -1.347356
      6          6           0        1.914170   -1.007761    0.884460
      7          7           0        1.530572    0.044956   -1.256696
      8          1           0        3.113244    0.450533    0.016919
      9          1           0        1.908939    0.765847   -1.854292
     10          1           0        1.240048   -0.708054   -1.867688
     11          8           0        2.719461   -1.701687    1.648086
     12          1           0        2.254610   -2.002258    2.435972
     13          8           0        0.747893   -0.811522    1.157452
     14          1           0       -3.828134    0.312985    0.283167
     15          8           0       -1.287741   -0.665564   -1.279286
     16          1           0       -3.497429   -1.831917    1.485734
     17          6           0       -2.823727   -0.060527    0.455092
     18          6           0       -2.390202   -0.814718   -0.775839
     19          6           0       -2.829272   -0.997177    1.661641
     20          8           0       -3.270463   -1.654470   -1.234107
     21          1           0       -3.181849   -0.454690    2.532353
     22          1           0       -2.927581   -2.135474   -1.995570
     23          1           0       -2.251708    1.906589    0.254724
     24          7           0       -1.876219    1.050939    0.639867
     25          1           0       -1.730270    1.234281    1.622517
     26          1           0       -1.831987   -1.376900    1.862091
     27         29           0       -0.103175    0.719085   -0.283345
     28         17           0        0.780491    2.760276    0.217021
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6650728      0.3765452      0.3162994
 Leave Link  202 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.2993954031 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2151
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    290.292 Ang**2
 GePol: Cavity volume                                =    303.881 Ang**3
 Leave Link  301 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 14:43:45 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 14:43:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.004259    0.002082   -0.002517 Ang=  -0.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05946302523    
 Leave Link  401 at Mon Aug  2 14:43:48 2021, MaxMem=  4294967296 cpu:        41.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13880403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2139.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.53D-15 for   1764    340.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2139.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.33D-13 for   1773   1764.
 E= -2747.59793009247    
 DIIS: error= 2.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59793009247     IErMin= 1 ErrMin= 2.20D-03
 ErrMax= 2.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.49D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.70D-03 MaxDP=1.47D-01              OVMax= 8.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.88D-01
 E= -2747.60073135689     Delta-E=       -0.002801264419 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60073135689     IErMin= 2 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.49D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com: -0.570D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.568D-01 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.89D-04 MaxDP=5.23D-02 DE=-2.80D-03 OVMax= 2.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.41D-04    CP:  9.89D-01  1.06D+00
 E= -2747.60083220377     Delta-E=       -0.000100846880 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60083220377     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-05 BMatP= 2.41D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.311D-01 0.393D+00 0.638D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.311D-01 0.393D+00 0.638D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.72D-02 DE=-1.01D-04 OVMax= 1.58D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.37D-05    CP:  9.88D-01  1.08D+00  8.14D-01
 E= -2747.60084947340     Delta-E=       -0.000017269632 Rises=F Damp=F
 DIIS: error= 6.98D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60084947340     IErMin= 4 ErrMin= 6.98D-05
 ErrMax= 6.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 9.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-03-0.845D-01 0.309D+00 0.775D+00
 Coeff:     -0.312D-03-0.845D-01 0.309D+00 0.775D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.13D-05 MaxDP=6.38D-03 DE=-1.73D-05 OVMax= 6.77D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  9.89D-01  1.09D+00  9.54D-01  8.99D-01
 E= -2747.60085596356     Delta-E=       -0.000006490160 Rises=F Damp=F
 DIIS: error= 4.10D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60085596356     IErMin= 5 ErrMin= 4.10D-05
 ErrMax= 4.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.521D-01 0.106D+00 0.332D+00 0.612D+00
 Coeff:      0.105D-02-0.521D-01 0.106D+00 0.332D+00 0.612D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.41D-06 MaxDP=7.41D-04 DE=-6.49D-06 OVMax= 3.96D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.12D-06    CP:  9.89D-01  1.09D+00  9.60D-01  9.41D-01  1.01D+00
 E= -2747.60085723575     Delta-E=       -0.000001272188 Rises=F Damp=F
 DIIS: error= 3.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60085723575     IErMin= 6 ErrMin= 3.80D-05
 ErrMax= 3.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03 0.208D-01-0.877D-01-0.210D+00 0.345D-01 0.124D+01
 Coeff:      0.190D-03 0.208D-01-0.877D-01-0.210D+00 0.345D-01 0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=2.74D-03 DE=-1.27D-06 OVMax= 8.48D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.17D-06    CP:  9.89D-01  1.09D+00  9.90D-01  9.11D-01  1.42D+00
                    CP:  1.70D+00
 E= -2747.60085916842     Delta-E=       -0.000001932675 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60085916842     IErMin= 7 ErrMin= 3.28D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 9.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.498D-03 0.369D-01-0.914D-01-0.258D+00-0.314D+00 0.491D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.498D-03 0.369D-01-0.914D-01-0.258D+00-0.314D+00 0.491D+00
 Coeff:      0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=3.14D-03 DE=-1.93D-06 OVMax= 1.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.88D-01  1.09D+00  9.89D-01  9.66D-01  1.83D+00
                    CP:  2.66D+00  1.41D+00
 E= -2747.60086103255     Delta-E=       -0.000001864129 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086103255     IErMin= 8 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 6.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-03 0.913D-02 0.211D-01 0.169D-01-0.331D+00-0.102D+01
 Coeff-Com:  0.961D+00 0.134D+01
 Coeff:     -0.689D-03 0.913D-02 0.211D-01 0.169D-01-0.331D+00-0.102D+01
 Coeff:      0.961D+00 0.134D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=6.51D-03 DE=-1.86D-06 OVMax= 1.76D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.88D-01  1.10D+00  1.03D+00  8.84D-01  2.49D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00
 E= -2747.60086326056     Delta-E=       -0.000002228005 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086326056     IErMin= 9 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 4.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.249D-01 0.747D-01 0.200D+00 0.113D+00-0.738D+00
 Coeff-Com: -0.549D+00 0.522D+00 0.140D+01
 Coeff:      0.124D-03-0.249D-01 0.747D-01 0.200D+00 0.113D+00-0.738D+00
 Coeff:     -0.549D+00 0.522D+00 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.55D-05 MaxDP=5.37D-03 DE=-2.23D-06 OVMax= 1.72D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.88D-01  1.10D+00  1.05D+00  8.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2747.60086420666     Delta-E=       -0.000000946105 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086420666     IErMin=10 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.104D-01 0.207D-01 0.636D-01 0.984D-01-0.564D-01
 Coeff-Com: -0.371D+00-0.620D-01 0.458D+00 0.859D+00
 Coeff:      0.177D-03-0.104D-01 0.207D-01 0.636D-01 0.984D-01-0.564D-01
 Coeff:     -0.371D+00-0.620D-01 0.458D+00 0.859D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.34D-03 DE=-9.46D-07 OVMax= 3.93D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  9.87D-01  1.11D+00  1.05D+00  8.58D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.37D+00
 E= -2747.60086426050     Delta-E=       -0.000000053837 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086426050     IErMin=11 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04 0.200D-02-0.766D-02-0.191D-01-0.348D-02 0.999D-01
 Coeff-Com:  0.180D-01-0.711D-01-0.150D+00 0.137D+00 0.994D+00
 Coeff:      0.113D-04 0.200D-02-0.766D-02-0.191D-01-0.348D-02 0.999D-01
 Coeff:      0.180D-01-0.711D-01-0.150D+00 0.137D+00 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-06 MaxDP=4.12D-04 DE=-5.38D-08 OVMax= 9.19D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.85D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.44D+00
                    CP:  1.31D+00
 E= -2747.60086426813     Delta-E=       -0.000000007631 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086426813     IErMin=12 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-04 0.263D-02-0.664D-02-0.186D-01-0.193D-01 0.519D-01
 Coeff-Com:  0.677D-01-0.118D-01-0.146D+00-0.917D-01 0.414D+00 0.757D+00
 Coeff:     -0.263D-04 0.263D-02-0.664D-02-0.186D-01-0.193D-01 0.519D-01
 Coeff:      0.677D-01-0.118D-01-0.146D+00-0.917D-01 0.414D+00 0.757D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.05D-07 MaxDP=8.85D-05 DE=-7.63D-09 OVMax= 3.19D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.66D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.45D+00
                    CP:  1.37D+00  1.41D+00
 E= -2747.60086427192     Delta-E=       -0.000000003792 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086427192     IErMin=13 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04-0.115D-02 0.487D-02 0.118D-01-0.779D-03-0.660D-01
 Coeff-Com: -0.876D-02 0.566D-01 0.899D-01-0.112D+00-0.692D+00 0.102D+00
 Coeff-Com:  0.162D+01
 Coeff:     -0.118D-04-0.115D-02 0.487D-02 0.118D-01-0.779D-03-0.660D-01
 Coeff:     -0.876D-02 0.566D-01 0.899D-01-0.112D+00-0.692D+00 0.102D+00
 Coeff:      0.162D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.49D-04 DE=-3.79D-09 OVMax= 6.85D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.45D+00
                    CP:  1.45D+00  2.08D+00  2.86D+00
 E= -2747.60086427824     Delta-E=       -0.000000006321 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086427824     IErMin=14 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04-0.302D-02 0.821D-02 0.223D-01 0.202D-01-0.759D-01
 Coeff-Com: -0.647D-01 0.205D-01 0.185D+00 0.524D-01-0.670D+00-0.763D+00
 Coeff-Com:  0.611D+00 0.166D+01
 Coeff:      0.229D-04-0.302D-02 0.821D-02 0.223D-01 0.202D-01-0.759D-01
 Coeff:     -0.647D-01 0.205D-01 0.185D+00 0.524D-01-0.670D+00-0.763D+00
 Coeff:      0.611D+00 0.166D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=2.38D-04 DE=-6.32D-09 OVMax= 1.06D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.80D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.80D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.44D+00
                    CP:  1.58D+00  2.93D+00  3.00D+00  2.43D+00
 E= -2747.60086428389     Delta-E=       -0.000000005646 Rises=F Damp=F
 DIIS: error= 4.98D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60086428389     IErMin=15 ErrMin= 4.98D-07
 ErrMax= 4.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04-0.535D-03 0.645D-03 0.230D-02 0.871D-02 0.174D-02
 Coeff-Com: -0.134D-01-0.283D-01 0.321D-01 0.681D-01 0.580D-01-0.340D+00
 Coeff-Com: -0.471D+00 0.629D+00 0.105D+01
 Coeff:      0.128D-04-0.535D-03 0.645D-03 0.230D-02 0.871D-02 0.174D-02
 Coeff:     -0.134D-01-0.283D-01 0.321D-01 0.681D-01 0.580D-01-0.340D+00
 Coeff:     -0.471D+00 0.629D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.86D-07 MaxDP=9.41D-05 DE=-5.65D-09 OVMax= 5.54D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.43D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2747.60086428505     Delta-E=       -0.000000001164 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086428505     IErMin=16 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 3.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.713D-03-0.217D-02-0.574D-02-0.262D-02 0.220D-01
 Coeff-Com:  0.165D-01-0.184D-01-0.414D-01 0.678D-02 0.209D+00 0.110D+00
 Coeff-Com: -0.320D+00-0.276D+00 0.310D+00 0.991D+00
 Coeff:     -0.272D-05 0.713D-03-0.217D-02-0.574D-02-0.262D-02 0.220D-01
 Coeff:      0.165D-01-0.184D-01-0.414D-01 0.678D-02 0.209D+00 0.110D+00
 Coeff:     -0.320D+00-0.276D+00 0.310D+00 0.991D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=2.97D-05 DE=-1.16D-09 OVMax= 1.96D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  9.87D-01  1.11D+00  1.05D+00  8.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.43D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.64D+00
 E= -2747.60086428525     Delta-E=       -0.000000000204 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60086428525     IErMin=17 ErrMin= 2.88D-08
 ErrMax= 2.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 5.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-05 0.227D-03-0.585D-03-0.162D-02-0.146D-02 0.458D-02
 Coeff-Com:  0.631D-02-0.241D-02-0.126D-01-0.565D-02 0.443D-01 0.620D-01
 Coeff-Com: -0.257D-01-0.133D+00-0.410D-01 0.231D+00 0.875D+00
 Coeff:     -0.202D-05 0.227D-03-0.585D-03-0.162D-02-0.146D-02 0.458D-02
 Coeff:      0.631D-02-0.241D-02-0.126D-01-0.565D-02 0.443D-01 0.620D-01
 Coeff:     -0.257D-01-0.133D+00-0.410D-01 0.231D+00 0.875D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.63D-05 DE=-2.04D-10 OVMax= 2.65D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.76D-08    CP:  9.87D-01  1.11D+00  1.05D+00  8.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.43D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.80D+00  1.24D+00
 E= -2747.60086428522     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60086428525     IErMin=18 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 6.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-06-0.102D-03 0.338D-03 0.854D-03 0.283D-03-0.407D-02
 Coeff-Com: -0.124D-02 0.261D-02 0.651D-02-0.321D-02-0.346D-01-0.982D-02
 Coeff-Com:  0.652D-01 0.286D-01-0.791D-01-0.169D+00 0.203D+00 0.993D+00
 Coeff:      0.137D-06-0.102D-03 0.338D-03 0.854D-03 0.283D-03-0.407D-02
 Coeff:     -0.124D-02 0.261D-02 0.651D-02-0.321D-02-0.346D-01-0.982D-02
 Coeff:      0.652D-01 0.286D-01-0.791D-01-0.169D+00 0.203D+00 0.993D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.00D-08 MaxDP=9.81D-06 DE= 3.55D-11 OVMax= 9.81D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  9.87D-01  1.11D+00  1.05D+00  8.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.43D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.89D+00  1.40D+00  1.67D+00
 E= -2747.60086428525     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.60086428525     IErMin=19 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-06-0.467D-04 0.134D-03 0.354D-03 0.260D-03-0.137D-02
 Coeff-Com: -0.760D-03 0.483D-03 0.281D-02-0.736D-06-0.116D-01-0.982D-02
 Coeff-Com:  0.139D-01 0.226D-01-0.722D-02-0.564D-01-0.884D-01 0.151D+00
 Coeff-Com:  0.984D+00
 Coeff:      0.270D-06-0.467D-04 0.134D-03 0.354D-03 0.260D-03-0.137D-02
 Coeff:     -0.760D-03 0.483D-03 0.281D-02-0.736D-06-0.116D-01-0.982D-02
 Coeff:      0.139D-01 0.226D-01-0.722D-02-0.564D-01-0.884D-01 0.151D+00
 Coeff:      0.984D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=3.92D-06 DE=-3.37D-11 OVMax= 4.04D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.72D-09    CP:  9.87D-01  1.11D+00  1.05D+00  8.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.43D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.92D+00  1.45D+00  1.92D+00  1.40D+00
 E= -2747.60086428527     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60086428527     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 2.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-07 0.935D-05-0.371D-04-0.879D-04 0.133D-04 0.516D-03
 Coeff-Com:  0.631D-04-0.455D-03-0.644D-03 0.716D-03 0.445D-02-0.703D-03
 Coeff-Com: -0.111D-01 0.557D-03 0.163D-01 0.226D-01-0.761D-01-0.192D+00
 Coeff-Com:  0.324D+00 0.911D+00
 Coeff:      0.521D-07 0.935D-05-0.371D-04-0.879D-04 0.133D-04 0.516D-03
 Coeff:      0.631D-04-0.455D-03-0.644D-03 0.716D-03 0.445D-02-0.703D-03
 Coeff:     -0.111D-01 0.557D-03 0.163D-01 0.226D-01-0.761D-01-0.192D+00
 Coeff:      0.324D+00 0.911D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.14D-06 DE=-1.55D-11 OVMax= 2.89D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60086428539     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 9.41D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60086428539     IErMin=20 ErrMin= 9.41D-09
 ErrMax= 9.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-14 BMatP= 1.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-04-0.459D-04-0.117D-03-0.848D-04 0.518D-03 0.151D-03
 Coeff-Com: -0.127D-03-0.966D-03 0.128D-03 0.418D-02 0.307D-02-0.566D-02
 Coeff-Com: -0.736D-02 0.404D-02 0.208D-01 0.241D-01-0.685D-01-0.339D+00
 Coeff-Com:  0.720D-01 0.129D+01
 Coeff:      0.150D-04-0.459D-04-0.117D-03-0.848D-04 0.518D-03 0.151D-03
 Coeff:     -0.127D-03-0.966D-03 0.128D-03 0.418D-02 0.307D-02-0.566D-02
 Coeff:     -0.736D-02 0.404D-02 0.208D-01 0.241D-01-0.685D-01-0.339D+00
 Coeff:      0.720D-01 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.47D-06 DE=-1.22D-10 OVMax= 3.48D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00
 E= -2747.60086428536     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 7.49D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60086428539     IErMin=20 ErrMin= 7.49D-09
 ErrMax= 7.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 6.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.01D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.04D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.11D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.14D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.54D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.349D-06 0.460D-04-0.136D-03-0.563D-03 0.526D-03 0.270D-02
 Coeff-Com: -0.854D-03-0.505D-02-0.851D-02 0.245D-01 0.948D-01-0.586D-01
 Coeff-Com: -0.502D+00-0.543D+00 0.200D+01
 Coeff:      0.349D-06 0.460D-04-0.136D-03-0.563D-03 0.526D-03 0.270D-02
 Coeff:     -0.854D-03-0.505D-02-0.851D-02 0.245D-01 0.948D-01-0.586D-01
 Coeff:     -0.502D+00-0.543D+00 0.200D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.50D-06 DE= 3.27D-11 OVMax= 5.10D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.31D-09    CP:  1.00D+00  1.51D+00
 E= -2747.60086428540     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.89D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086428540     IErMin=16 ErrMin= 4.89D-09
 ErrMax= 4.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 3.51D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.22D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.372D-04-0.884D-04-0.328D-03 0.113D-03 0.930D-03 0.181D-03
 Coeff-Com: -0.128D-02-0.321D-02-0.793D-02 0.961D-02 0.109D+00-0.119D-01
 Coeff-Com: -0.479D+00-0.133D+00 0.152D+01
 Coeff:      0.372D-04-0.884D-04-0.328D-03 0.113D-03 0.930D-03 0.181D-03
 Coeff:     -0.128D-02-0.321D-02-0.793D-02 0.961D-02 0.109D+00-0.119D-01
 Coeff:     -0.479D+00-0.133D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.53D-06 DE=-4.37D-11 OVMax= 4.00D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.92D-09    CP:  1.00D+00  1.54D+00  2.65D+00
 E= -2747.60086428537     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.69D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.60086428540     IErMin=16 ErrMin= 2.69D-09
 ErrMax= 2.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-15 BMatP= 1.50D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.81D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.218D-05 0.893D-04-0.428D-03-0.108D-02 0.839D-03 0.250D-02
 Coeff-Com:  0.313D-02-0.147D-01-0.336D-01 0.101D+00 0.221D+00-0.148D-01
 Coeff-Com: -0.953D+00 0.550D+00 0.114D+01
 Coeff:      0.218D-05 0.893D-04-0.428D-03-0.108D-02 0.839D-03 0.250D-02
 Coeff:      0.313D-02-0.147D-01-0.336D-01 0.101D+00 0.221D+00-0.148D-01
 Coeff:     -0.953D+00 0.550D+00 0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.46D-06 DE= 3.27D-11 OVMax= 2.61D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.39D-09    CP:  1.00D+00  1.60D+00  3.00D+00  1.54D+00
 E= -2747.60086428536     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.31D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.60086428540     IErMin=16 ErrMin= 1.31D-09
 ErrMax= 1.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-15 BMatP= 6.92D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.15D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.206D-04 0.121D-03 0.704D-04-0.337D-03-0.226D-03 0.552D-03
 Coeff-Com:  0.473D-02-0.282D-02-0.575D-01-0.138D-01 0.187D+00 0.113D+00
 Coeff-Com: -0.534D+00-0.110D+00 0.141D+01
 Coeff:      0.206D-04 0.121D-03 0.704D-04-0.337D-03-0.226D-03 0.552D-03
 Coeff:      0.473D-02-0.282D-02-0.575D-01-0.138D-01 0.187D+00 0.113D+00
 Coeff:     -0.534D+00-0.110D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.44D-09 MaxDP=4.88D-07 DE= 3.64D-12 OVMax= 1.14D-07

 Error on total polarization charges =  0.01409
 SCF Done:  E(UBHandHLYP) =  -2747.60086429     A.U. after   25 cycles
            NFock= 25  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212235396D+03 PE=-9.669760960565D+03 EE= 2.601648465480D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 14:47:41 2021, MaxMem=  4294967296 cpu:      3690.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15962191D+03


 **** Warning!!: The largest beta MO coefficient is  0.15776597D+03

 Leave Link  801 at Mon Aug  2 14:47:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 14:47:41 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 14:47:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 14:52:11 2021, MaxMem=  4294967296 cpu:      4302.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.53D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-03 5.91D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-05 5.50D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-07 3.46D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-09 4.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.36D-11 3.33D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-13 2.77D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.57D-15 4.26D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-15 3.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 15:10:43 2021, MaxMem=  4294967296 cpu:     17769.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Aug  2 15:10:52 2021, MaxMem=  4294967296 cpu:       136.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 15:10:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 15:14:32 2021, MaxMem=  4294967296 cpu:      3529.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.65929582D+00-3.10275251D+00-8.32553181D-01
 Polarizability= 1.70390288D+02 4.38557725D+00 1.53135839D+02
                -5.78899794D+00 2.62264386D+00 1.42986340D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001648   -0.000008310   -0.000002799
      2        6          -0.000032987   -0.000019014   -0.000003545
      3        1           0.000001812    0.000009904   -0.000000406
      4        1          -0.000003554    0.000016169   -0.000006587
      5        1          -0.000014730    0.000029696   -0.000000131
      6        6           0.000028804    0.000001578   -0.000009454
      7        7          -0.000002064    0.000028276   -0.000044665
      8        1          -0.000010688   -0.000001338   -0.000010246
      9        1           0.000031546    0.000034591   -0.000018905
     10        1           0.000024679   -0.000034285    0.000031877
     11        8          -0.000001885    0.000004669    0.000014483
     12        1          -0.000003097    0.000004098   -0.000013853
     13        8           0.000011134    0.000046469    0.000017153
     14        1          -0.000029249   -0.000051711   -0.000006100
     15        8           0.000016991   -0.000057002   -0.000010837
     16        1          -0.000009689   -0.000003436    0.000013367
     17        6          -0.000009184    0.000038283    0.000009898
     18        6          -0.000017337    0.000042925    0.000021761
     19        6          -0.000002869    0.000016920    0.000011607
     20        8          -0.000005927   -0.000001381   -0.000016896
     21        1           0.000006936   -0.000017421    0.000010112
     22        1          -0.000001242   -0.000005566   -0.000005778
     23        1           0.000028335    0.000041304    0.000009672
     24        7           0.000009232    0.000003612   -0.000007327
     25        1           0.000005717   -0.000023409    0.000024017
     26        1           0.000009517   -0.000015411   -0.000035515
     27       29          -0.000022273   -0.000053126    0.000022745
     28       17          -0.000009575   -0.000027086    0.000006355
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000057002 RMS     0.000021444
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 15:14:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000116941 RMS     0.000023664
 Search for a local minimum.
 Step number  10 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23664D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.07D-05 DEPred=-2.59D-05 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 1.91D-01 DXNew= 2.0182D+00 5.7283D-01
 Trust test= 1.18D+00 RLast= 1.91D-01 DXMaxT set to 1.20D+00
 ITU=  1 -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00014   0.00056   0.00200   0.00214   0.00280
     Eigenvalues ---    0.00290   0.00353   0.00488   0.01157   0.01414
     Eigenvalues ---    0.01939   0.01983   0.02218   0.02492   0.03034
     Eigenvalues ---    0.03495   0.03785   0.03943   0.04070   0.04507
     Eigenvalues ---    0.04557   0.04605   0.04777   0.04823   0.04874
     Eigenvalues ---    0.04893   0.05126   0.05449   0.05624   0.05777
     Eigenvalues ---    0.06060   0.06117   0.08070   0.08123   0.08411
     Eigenvalues ---    0.09758   0.11103   0.11912   0.13281   0.13402
     Eigenvalues ---    0.13724   0.14316   0.15732   0.15794   0.16051
     Eigenvalues ---    0.16120   0.17146   0.18303   0.20127   0.20653
     Eigenvalues ---    0.24985   0.25373   0.26022   0.29360   0.30462
     Eigenvalues ---    0.30950   0.33671   0.34124   0.36006   0.36088
     Eigenvalues ---    0.36132   0.36390   0.36454   0.36507   0.36850
     Eigenvalues ---    0.37124   0.37331   0.47020   0.47494   0.47717
     Eigenvalues ---    0.47823   0.49839   0.51352   0.55173   0.55245
     Eigenvalues ---    0.73120   0.81576   0.89130
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-2.87411534D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.1704645156D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96318    0.08055    0.04208   -0.08580
 Iteration  1 RMS(Cart)=  0.00634169 RMS(Int)=  0.00005109
 Iteration  2 RMS(Cart)=  0.00005110 RMS(Int)=  0.00004189
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004189
 ITry= 1 IFail=0 DXMaxC= 2.82D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87550   0.00002  -0.00003  -0.00004  -0.00007   2.87543
    R2        2.04712   0.00000   0.00000   0.00000   0.00001   2.04712
    R3        2.04976   0.00001   0.00001   0.00002   0.00004   2.04980
    R4        2.05291  -0.00001  -0.00002  -0.00002  -0.00004   2.05287
    R5        2.85955  -0.00004   0.00010  -0.00013  -0.00002   2.85952
    R6        2.78181   0.00000  -0.00006   0.00006   0.00000   2.78181
    R7        2.05632   0.00001   0.00003   0.00001   0.00003   2.05635
    R8        2.47341   0.00000   0.00010  -0.00003   0.00007   2.47348
    R9        2.29369  -0.00001  -0.00006   0.00001  -0.00005   2.29364
   R10        1.90850   0.00003   0.00005   0.00004   0.00009   1.90858
   R11        1.91296   0.00004   0.00004   0.00007   0.00010   1.91306
   R12        3.81284   0.00000  -0.00035   0.00006  -0.00030   3.81255
   R13        1.81963   0.00000   0.00000   0.00001   0.00001   1.81964
   R14        2.05094  -0.00002   0.00001  -0.00010  -0.00009   2.05086
   R15        2.30758  -0.00003   0.00007  -0.00007   0.00005   2.30763
   R16        3.92424  -0.00001  -0.00101   0.00059  -0.00047   3.92377
   R17        2.04769   0.00000   0.00000   0.00003   0.00003   2.04771
   R18        2.84837   0.00000  -0.00005  -0.00007  -0.00004   2.84833
   R19        2.88646   0.00000   0.00000   0.00003   0.00003   2.88649
   R20        2.78199  -0.00004  -0.00003  -0.00021  -0.00022   2.78177
   R21        2.45668  -0.00002  -0.00009  -0.00002  -0.00012   2.45656
   R22        2.04993   0.00000   0.00000   0.00001   0.00001   2.04994
   R23        2.05185  -0.00003   0.00003  -0.00009  -0.00006   2.05179
   R24        1.82117  -0.00001   0.00002  -0.00002   0.00000   1.82116
   R25        1.90990   0.00004   0.00002   0.00012   0.00014   1.91004
   R26        1.90901  -0.00001   0.00000   0.00000   0.00000   1.90901
   R27        3.82926  -0.00001   0.00003  -0.00012  -0.00014   3.82912
   R28        4.30828  -0.00001  -0.00030   0.00020  -0.00010   4.30819
    A1        1.92937   0.00000   0.00001  -0.00002  -0.00001   1.92936
    A2        1.90776  -0.00001   0.00001  -0.00006  -0.00005   1.90770
    A3        1.93943   0.00003   0.00004   0.00021   0.00025   1.93968
    A4        1.89364   0.00000  -0.00002  -0.00010  -0.00012   1.89352
    A5        1.89574  -0.00001   0.00001  -0.00001   0.00000   1.89574
    A6        1.89705  -0.00001  -0.00006  -0.00002  -0.00008   1.89697
    A7        1.98440   0.00006   0.00023   0.00038   0.00062   1.98502
    A8        1.97609   0.00005   0.00008   0.00021   0.00028   1.97638
    A9        1.90943  -0.00004   0.00014  -0.00005   0.00009   1.90952
   A10        1.88647  -0.00012  -0.00023  -0.00051  -0.00074   1.88573
   A11        1.82971   0.00002   0.00001  -0.00008  -0.00007   1.82963
   A12        1.86871   0.00002  -0.00026   0.00001  -0.00025   1.86846
   A13        1.98682   0.00004  -0.00005   0.00025   0.00020   1.98702
   A14        2.14771  -0.00007   0.00006  -0.00031  -0.00025   2.14745
   A15        2.14799   0.00003  -0.00001   0.00006   0.00005   2.14804
   A16        1.90612   0.00005  -0.00008   0.00038   0.00029   1.90642
   A17        1.91804   0.00001   0.00009  -0.00006   0.00002   1.91806
   A18        1.96837  -0.00006  -0.00085  -0.00040  -0.00126   1.96711
   A19        1.85600   0.00000   0.00006   0.00017   0.00023   1.85623
   A20        1.92871  -0.00001   0.00066  -0.00035   0.00031   1.92902
   A21        1.88317   0.00002   0.00019   0.00029   0.00048   1.88366
   A22        1.92394  -0.00001  -0.00011  -0.00002  -0.00013   1.92381
   A23        1.98091  -0.00002   0.00028  -0.00029  -0.00011   1.98080
   A24        1.88495   0.00000   0.00005   0.00065   0.00070   1.88565
   A25        1.91008  -0.00003   0.00015  -0.00053  -0.00037   1.90970
   A26        1.93445   0.00001   0.00006   0.00044   0.00049   1.93494
   A27        1.91697   0.00002  -0.00001  -0.00010  -0.00012   1.91685
   A28        1.87041  -0.00001  -0.00018  -0.00027  -0.00043   1.86998
   A29        1.94568   0.00000  -0.00008  -0.00015  -0.00023   1.94544
   A30        2.13559   0.00002  -0.00018  -0.00017  -0.00032   2.13527
   A31        2.14705   0.00002   0.00004   0.00012   0.00015   2.14720
   A32        2.00021  -0.00004   0.00013   0.00004   0.00016   2.00037
   A33        1.92452   0.00000   0.00000   0.00003   0.00003   1.92455
   A34        1.89139  -0.00001   0.00004  -0.00018  -0.00014   1.89125
   A35        1.90383   0.00000  -0.00005   0.00007   0.00002   1.90386
   A36        1.90557   0.00001   0.00001   0.00004   0.00006   1.90562
   A37        1.93579   0.00002   0.00004   0.00006   0.00009   1.93588
   A38        1.90206  -0.00002  -0.00004  -0.00004  -0.00007   1.90199
   A39        1.93909   0.00000   0.00011  -0.00002   0.00009   1.93917
   A40        1.93075   0.00001  -0.00006  -0.00001  -0.00005   1.93071
   A41        1.93061  -0.00002   0.00011   0.00003   0.00018   1.93078
   A42        1.96311   0.00000  -0.00008  -0.00048  -0.00065   1.96246
   A43        1.84492   0.00002  -0.00020   0.00043   0.00022   1.84514
   A44        1.86514  -0.00002  -0.00004  -0.00073  -0.00075   1.86439
   A45        1.92461   0.00001   0.00026   0.00079   0.00108   1.92570
   A46        1.57854   0.00006  -0.00150   0.00144   0.00019   1.57873
   A47        2.95695   0.00007   0.00058   0.00168   0.00191   2.95886
   A48        1.66209  -0.00006  -0.00048  -0.00048  -0.00109   1.66100
   A49        1.39853   0.00000  -0.00003  -0.00026  -0.00018   1.39834
   A50        2.74748   0.00002   0.00571   0.00137   0.00706   2.75455
   A51        1.66346   0.00000   0.00045  -0.00116  -0.00062   1.66284
    D1       -1.03664  -0.00003   0.00047   0.00090   0.00136  -1.03528
    D2        3.08467   0.00003   0.00053   0.00111   0.00164   3.08631
    D3        1.00207   0.00000   0.00072   0.00100   0.00171   1.00378
    D4       -3.11987  -0.00003   0.00048   0.00107   0.00155  -3.11832
    D5        1.00144   0.00004   0.00054   0.00129   0.00183   1.00327
    D6       -1.08115   0.00001   0.00073   0.00117   0.00190  -1.07925
    D7        1.06964  -0.00003   0.00052   0.00100   0.00152   1.07117
    D8       -1.09223   0.00004   0.00058   0.00122   0.00180  -1.09043
    D9        3.10836   0.00001   0.00077   0.00110   0.00187   3.11023
   D10        0.70477   0.00000  -0.00172  -0.00068  -0.00240   0.70238
   D11       -2.47493   0.00000  -0.00174  -0.00079  -0.00253  -2.47745
   D12        2.91449   0.00002  -0.00163  -0.00053  -0.00216   2.91234
   D13       -0.26520   0.00002  -0.00165  -0.00064  -0.00229  -0.26749
   D14       -1.37989   0.00000  -0.00202  -0.00078  -0.00280  -1.38269
   D15        1.72359   0.00000  -0.00204  -0.00089  -0.00293   1.72066
   D16       -1.35528   0.00001   0.00598   0.00054   0.00652  -1.34876
   D17        0.67443   0.00003   0.00606   0.00092   0.00698   0.68141
   D18        2.77629   0.00003   0.00579   0.00099   0.00678   2.78307
   D19        2.71335  -0.00002   0.00580   0.00028   0.00609   2.71943
   D20       -1.54013   0.00000   0.00588   0.00067   0.00655  -1.53358
   D21        0.56174   0.00000   0.00561   0.00073   0.00634   0.56808
   D22        0.75056   0.00000   0.00602   0.00061   0.00664   0.75720
   D23        2.78027   0.00003   0.00610   0.00100   0.00710   2.78737
   D24       -1.40105   0.00002   0.00583   0.00106   0.00689  -1.39416
   D25        3.08548  -0.00001   0.00000  -0.00080  -0.00080   3.08468
   D26       -0.01800  -0.00001   0.00002  -0.00068  -0.00066  -0.01866
   D27       -2.12839   0.00002  -0.00579   0.00123  -0.00454  -2.13294
   D28       -1.65986   0.00001  -0.02270  -0.00259  -0.02530  -1.68516
   D29        1.39516   0.00000  -0.01118  -0.00045  -0.01163   1.38353
   D30        2.01579   0.00001  -0.00556   0.00128  -0.00426   2.01153
   D31        2.48432   0.00000  -0.02247  -0.00254  -0.02502   2.45930
   D32       -0.74385  -0.00001  -0.01095  -0.00040  -0.01135  -0.75520
   D33       -0.00666   0.00000  -0.00609   0.00109  -0.00498  -0.01164
   D34        0.46187  -0.00001  -0.02300  -0.00273  -0.02574   0.43613
   D35       -2.76630  -0.00002  -0.01148  -0.00058  -0.01207  -2.77837
   D36       -0.00577   0.00001  -0.00021  -0.00048  -0.00068  -0.00645
   D37       -3.11798   0.00000  -0.00011  -0.00018  -0.00028  -3.11826
   D38        2.88078   0.00003   0.00282  -0.00001   0.00277   2.88355
   D39       -0.17656   0.00000  -0.00011  -0.00140  -0.00154  -0.17810
   D40       -1.57267   0.00002   0.00168   0.00316   0.00492  -1.56775
   D41        2.34695   0.00001   0.00053   0.00355   0.00408   2.35104
   D42       -0.82174   0.00002   0.00043   0.00328   0.00372  -0.81802
   D43       -1.85427  -0.00001   0.00074   0.00324   0.00398  -1.85029
   D44        1.26022   0.00000   0.00064   0.00296   0.00361   1.26384
   D45        0.26200   0.00000   0.00052   0.00284   0.00336   0.26536
   D46       -2.90669   0.00000   0.00043   0.00256   0.00300  -2.90370
   D47        1.04168   0.00001  -0.00046   0.00419   0.00373   1.04540
   D48       -1.03448   0.00001  -0.00052   0.00436   0.00384  -1.03064
   D49       -3.13068   0.00002  -0.00050   0.00434   0.00384  -3.12684
   D50       -1.02483   0.00001  -0.00061   0.00378   0.00317  -1.02166
   D51       -3.10099   0.00001  -0.00066   0.00394   0.00329  -3.09770
   D52        1.08600   0.00002  -0.00065   0.00392   0.00328   1.08928
   D53       -3.09526   0.00001  -0.00033   0.00427   0.00393  -3.09133
   D54        1.11176   0.00001  -0.00038   0.00444   0.00405   1.11581
   D55       -0.98444   0.00002  -0.00037   0.00442   0.00405  -0.98039
   D56       -0.35277  -0.00002  -0.00067  -0.00585  -0.00653  -0.35930
   D57        1.68548  -0.00001  -0.00089  -0.00530  -0.00619   1.67929
   D58       -2.43701  -0.00001  -0.00052  -0.00460  -0.00512  -2.44213
   D59        1.70010  -0.00001  -0.00069  -0.00499  -0.00568   1.69441
   D60       -2.54484   0.00000  -0.00090  -0.00445  -0.00534  -2.55018
   D61       -0.38415   0.00000  -0.00054  -0.00374  -0.00427  -0.38841
   D62       -2.48502   0.00001  -0.00086  -0.00537  -0.00624  -2.49126
   D63       -0.44678   0.00002  -0.00108  -0.00483  -0.00590  -0.45268
   D64        1.71392   0.00002  -0.00071  -0.00412  -0.00483   1.70909
   D65        0.01637   0.00000   0.00006   0.00025   0.00030   0.01668
   D66       -3.09792   0.00000   0.00015   0.00053   0.00068  -3.09724
   D67       -0.15990   0.00002   0.01767   0.00678   0.02445  -0.13545
   D68        0.31624   0.00000   0.00040   0.00291   0.00332   0.31956
   D69        3.06829   0.00002   0.00617   0.00463   0.01078   3.07906
   D70       -2.28195   0.00001   0.01783   0.00758   0.02541  -2.25654
   D71       -1.80581   0.00000   0.00056   0.00370   0.00428  -1.80154
   D72        0.94623   0.00002   0.00632   0.00543   0.01174   0.95797
   D73        2.00413   0.00000   0.01795   0.00707   0.02502   2.02914
   D74        2.48026  -0.00001   0.00068   0.00320   0.00389   2.48415
   D75       -1.05088   0.00001   0.00645   0.00492   0.01135  -1.03953
         Item               Value     Threshold  Converged?
 Maximum Force            0.000117     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.028248     0.001800     NO 
 RMS     Displacement     0.006380     0.001200     NO 
 Predicted change in Energy=-1.316943D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 15:14:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.989851    1.281684    2.336409
      2          6           0       -2.289526    1.005001    1.014179
      3          1           0       -3.977526    0.836756    2.343869
      4          1           0       -3.094183    2.353117    2.469586
      5          1           0       -2.422526    0.880722    3.171568
      6          6           0       -2.119893   -0.467849    0.711368
      7          7           0       -0.968749    1.646795    0.911047
      8          1           0       -2.895886    1.389438    0.196465
      9          1           0       -1.091006    2.629333    0.711720
     10          1           0       -0.489587    1.594001    1.801253
     11          8           0       -3.158796   -1.196968    1.031235
     12          1           0       -3.015593   -2.112880    0.770853
     13          8           0       -1.127858   -0.924612    0.181833
     14          1           0        3.471725   -1.018099   -1.175541
     15          8           0        1.655102    0.397288    0.959132
     16          1           0        2.689902   -3.051682    0.013854
     17          6           0        2.467817   -1.052002   -0.764657
     18          6           0        2.499062   -0.407871    0.597688
     19          6           0        2.019091   -2.506717   -0.639770
     20          8           0        3.474174   -0.803030    1.361164
     21          1           0        2.043041   -2.972480   -1.619179
     22          1           0        3.423278   -0.390444    2.230610
     23          1           0        2.038420    0.398766   -2.160169
     24          7           0        1.535590   -0.269940   -1.593066
     25          1           0        1.048965   -0.869813   -2.244112
     26          1           0        1.009904   -2.568483   -0.244036
     27         29           0        0.209847    0.783998   -0.480663
     28         17           0       -0.777727    1.818479   -2.256051
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521610   0.000000
     3  H    1.083291   2.155394   0.000000
     4  H    1.084708   2.140817   1.759390   0.000000
     5  H    1.086332   2.165054   1.762113   1.764043   0.000000
     6  C    2.541348   1.513194   2.796042   3.463873   2.821846
     7  N    2.499963   1.472069   3.429560   2.728627   2.794690
     8  H    2.144714   1.088173   2.467133   2.476909   3.055176
     9  H    2.839257   2.041173   3.769515   2.679385   3.298702
    10  H    2.575898   2.050899   3.610204   2.794073   2.474426
    11  O    2.806375   2.367401   2.555261   3.830944   3.072445
    12  H    3.738274   3.210539   3.478512   4.778807   3.882887
    13  O    3.602354   2.401183   3.987157   4.454633   3.724770
    14  H    7.705501   6.486896   8.445003   8.231840   7.566048
    15  O    4.924900   3.991546   5.816969   5.353732   4.664294
    16  H    7.512118   6.500157   8.062476   8.288432   7.181357
    17  C    6.696927   5.479766   7.400864   7.279492   6.568466
    18  C    6.000492   5.010015   6.822348   6.512407   5.701523
    19  C    6.949757   5.799302   7.486009   7.709193   6.762323
    20  O    6.861542   6.050589   7.693013   7.371104   6.394034
    21  H    7.685999   6.444073   8.152500   8.454055   7.598666
    22  H    6.628380   6.005256   7.502716   7.075417   6.055964
    23  H    6.803107   5.401401   7.527935   7.183156   6.968482
    24  N    6.190955   4.801533   6.864305   6.694802   6.300194
    25  H    6.474731   5.027616   7.016236   7.054921   6.666725
    26  H    6.122133   5.023857   6.570187   6.959125   5.945161
    27  Cu   4.292045   2.920661   5.051223   4.699225   4.503058
    28  Cl   5.125654   3.693466   5.688740   5.289939   5.748374
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.415931   0.000000
     8  H    2.077692   2.071404   0.000000
     9  H    3.263609   1.009980   2.249538   0.000000
    10  H    2.845518   1.012349   2.899563   1.618857   0.000000
    11  O    1.308911   3.591342   2.730468   4.361012   3.937907
    12  H    1.874018   4.283034   3.551124   5.118214   4.602542
    13  O    1.213744   2.677536   2.912209   3.593419   3.061588
    14  H    5.927006   5.583307   6.944430   6.138731   5.601460
    15  O    3.880778   2.906575   4.719906   3.547442   2.596340
    16  H    5.504258   6.022156   7.138482   6.859753   5.906464
    17  C    4.854583   4.679901   5.971072   5.328896   4.725618
    18  C    4.620744   4.042964   5.700594   4.703849   3.793163
    19  C    4.807676   5.346390   6.327425   6.154530   5.391470
    20  O    5.641647   5.093508   6.836747   5.748371   4.653047
    21  H    5.388381   6.067176   6.834903   6.829030   6.242300
    22  H    5.748116   5.018116   6.872958   5.639578   4.408274
    23  H    5.127213   4.475825   5.557205   4.797550   4.848945
    24  N    4.325754   4.026930   5.059045   4.540576   4.370014
    25  H    4.351793   4.512152   5.159698   5.055734   4.980211
    26  H    3.888585   4.797692   5.578026   5.687229   4.874213
    27  Cu   2.900990   2.017514   3.235836   2.553283   2.520407
    28  Cl   3.979232   3.177495   3.268871   3.092458   4.073712
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962912   0.000000
    13  O    2.218190   2.307047   0.000000
    14  H    6.990397   6.860925   4.796600   0.000000
    15  O    5.071534   5.305825   3.177496   3.140106   0.000000
    16  H    6.219509   5.831558   4.373550   2.482210   3.722869
    17  C    5.908046   5.792326   3.720343   1.085268   2.394242
    18  C    5.729048   5.774813   3.687073   2.112532   1.221143
    19  C    5.596267   5.243377   3.616819   2.147832   3.334999
    20  O    6.652844   6.646898   4.752295   2.545807   2.216172
    21  H    6.102151   5.660472   4.182345   2.461210   4.260694
    22  H    6.738893   6.823250   5.019528   3.463836   2.315950
    23  H    6.304163   6.359426   4.154711   2.243070   3.142765
    24  N    5.457435   5.449570   3.266928   2.117235   2.640680
    25  H    5.342301   5.211129   3.259873   2.652093   3.497674
    26  H    4.570057   4.176386   2.730147   3.054824   3.264917
    27  Cu   4.190204   4.512389   2.268855   3.790812   2.076371
    28  Cl   5.056546   5.442957   3.686519   5.222213   4.275025
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157341   0.000000
    18  C    2.714225   1.507271   0.000000
    19  C    1.083604   1.527465   2.483311   0.000000
    20  O    2.736195   2.365133   1.299958   3.003923   0.000000
    21  H    1.758266   2.144499   3.420479   1.084781   3.954377
    22  H    3.540344   3.212816   1.876409   3.832680   0.963719
    23  H    4.129939   2.058292   2.910092   3.279302   3.988169
    24  N    3.413607   1.472050   2.397229   2.479056   3.573481
    25  H    3.542829   2.057941   3.223663   2.488878   4.345586
    26  H    1.767026   2.167088   2.755782   1.085761   3.430177
    27  Cu   4.594307   2.924035   2.797123   3.758655   4.070236
    28  Cl   6.394950   4.582300   4.882398   5.398322   6.167270
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.836614   0.000000
    23  H    3.414380   4.671148   0.000000
    24  N    2.749893   4.265956   1.010748   0.000000
    25  H    2.408305   5.088251   1.611012   1.010205   0.000000
    26  H    1.766807   4.085596   3.678855   2.716529   2.624368
    27  Cu   4.332199   4.365370   2.512534   2.026283   2.559095
    28  Cl   5.596036   6.531302   3.155227   3.186295   3.250209
                   26         27         28
    26  H    0.000000
    27  Cu   3.454737   0.000000
    28  Cl   5.146772   2.279793   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.01D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.575671   -1.373497   -1.002689
      2          6           0        2.582228   -0.427782   -0.343909
      3          1           0        4.361679   -1.643503   -0.307845
      4          1           0        4.026483   -0.881254   -1.857708
      5          1           0        3.085855   -2.281739   -1.342239
      6          6           0        1.914902   -1.005182    0.885336
      7          7           0        1.527418    0.036613   -1.259714
      8          1           0        3.106754    0.456219    0.013213
      9          1           0        1.903371    0.753206   -1.864043
     10          1           0        1.236952   -0.722119   -1.863706
     11          8           0        2.722203   -1.694057    1.651472
     12          1           0        2.258108   -1.993079    2.440396
     13          8           0        0.747911   -0.811861    1.157238
     14          1           0       -3.831046    0.318092    0.283320
     15          8           0       -1.291386   -0.672098   -1.275500
     16          1           0       -3.494109   -1.820588    1.497358
     17          6           0       -2.826063   -0.053817    0.455075
     18          6           0       -2.394386   -0.815894   -0.771611
     19          6           0       -2.828626   -0.982556    1.667752
     20          8           0       -3.276431   -1.656214   -1.225207
     21          1           0       -3.183051   -0.435583    2.534904
     22          1           0       -2.934445   -2.142668   -1.983601
     23          1           0       -2.252143    1.910622    0.235617
     24          7           0       -1.878204    1.058697    0.630591
     25          1           0       -1.734144    1.252051    1.611598
     26          1           0       -1.830179   -1.357717    1.870818
     27         29           0       -0.104610    0.715882   -0.287376
     28         17           0        0.788728    2.752148    0.215644
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6673719      0.3759271      0.3163153
 Leave Link  202 at Mon Aug  2 15:14:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.4889767592 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2141
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    290.122 Ang**2
 GePol: Cavity volume                                =    303.807 Ang**3
 Leave Link  301 at Mon Aug  2 15:14:33 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.60D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 15:14:33 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 15:14:33 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001584   -0.000268    0.000376 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05960978051    
 Leave Link  401 at Mon Aug  2 15:14:36 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13751643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2136.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.81D-15 for   1659    905.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2141.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.65D-12 for   1578   1576.
 E= -2747.60076391670    
 DIIS: error= 1.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60076391670     IErMin= 1 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 3.62D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=4.69D-04 MaxDP=6.19D-02              OVMax= 1.52D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.41D-04    CP:  1.00D+00
 E= -2747.60086055146     Delta-E=       -0.000096634759 Rises=F Damp=F
 DIIS: error= 3.51D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086055146     IErMin= 2 ErrMin= 3.51D-05
 ErrMax= 3.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 3.62D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.878D-01 0.109D+01
 Coeff:     -0.878D-01 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.68D-05 MaxDP=7.68D-03 DE=-9.66D-05 OVMax= 3.51D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  1.00D+00  1.07D+00
 E= -2747.60086423328     Delta-E=       -0.000003681818 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086423328     IErMin= 3 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 7.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-01 0.284D+00 0.750D+00
 Coeff:     -0.335D-01 0.284D+00 0.750D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-05 MaxDP=3.90D-03 DE=-3.68D-06 OVMax= 1.71D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  1.00D+00  1.09D+00  8.86D-01
 E= -2747.60086454759     Delta-E=       -0.000000314309 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086454759     IErMin= 4 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-03-0.748D-01 0.373D+00 0.701D+00
 Coeff:      0.656D-03-0.748D-01 0.373D+00 0.701D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.23D-06 MaxDP=9.19D-04 DE=-3.14D-07 OVMax= 1.23D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  1.00D+00  1.09D+00  9.75D-01  9.75D-01
 E= -2747.60086472344     Delta-E=       -0.000000175851 Rises=F Damp=F
 DIIS: error= 7.78D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086472344     IErMin= 5 ErrMin= 7.78D-06
 ErrMax= 7.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 5.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02-0.440D-01 0.103D+00 0.264D+00 0.676D+00
 Coeff:      0.194D-02-0.440D-01 0.103D+00 0.264D+00 0.676D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=3.19D-04 DE=-1.76D-07 OVMax= 8.96D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.00D+00  1.09D+00  9.82D-01  9.94D-01  1.22D+00
 E= -2747.60086477696     Delta-E=       -0.000000053519 Rises=F Damp=F
 DIIS: error= 7.31D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086477696     IErMin= 6 ErrMin= 7.31D-06
 ErrMax= 7.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 6.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-03 0.189D-01-0.131D+00-0.229D+00 0.184D+00 0.116D+01
 Coeff:      0.284D-03 0.189D-01-0.131D+00-0.229D+00 0.184D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=9.63D-04 DE=-5.35D-08 OVMax= 1.68D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.00D+00  1.09D+00  9.81D-01  1.01D+00  1.92D+00
                    CP:  2.17D+00
 E= -2747.60086486013     Delta-E=       -0.000000083174 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086486013     IErMin= 7 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 3.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02 0.396D-01-0.935D-01-0.239D+00-0.549D+00 0.791D-01
 Coeff-Com:  0.177D+01
 Coeff:     -0.163D-02 0.396D-01-0.935D-01-0.239D+00-0.549D+00 0.791D-01
 Coeff:      0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.76D-03 DE=-8.32D-08 OVMax= 3.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  1.00D+00  1.09D+00  9.24D-01  1.19D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00
 E= -2747.60086497468     Delta-E=       -0.000000114548 Rises=F Damp=F
 DIIS: error= 4.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086497468     IErMin= 8 ErrMin= 4.35D-06
 ErrMax= 4.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02 0.125D-01 0.255D-01-0.303D-02-0.451D+00-0.727D+00
 Coeff-Com:  0.102D+01 0.113D+01
 Coeff:     -0.121D-02 0.125D-01 0.255D-01-0.303D-02-0.451D+00-0.727D+00
 Coeff:      0.102D+01 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.82D-03 DE=-1.15D-07 OVMax= 2.96D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.68D-06    CP:  1.00D+00  1.09D+00  8.97D-01  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00
 E= -2747.60086504262     Delta-E=       -0.000000067940 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086504262     IErMin= 9 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-03-0.231D-01 0.983D-01 0.196D+00 0.866D-01-0.644D+00
 Coeff-Com: -0.627D+00 0.911D+00 0.100D+01
 Coeff:      0.370D-03-0.231D-01 0.983D-01 0.196D+00 0.866D-01-0.644D+00
 Coeff:     -0.627D+00 0.911D+00 0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.36D-03 DE=-6.79D-08 OVMax= 2.73D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.54D-06    CP:  1.00D+00  1.10D+00  8.60D-01  1.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.60086506921     Delta-E=       -0.000000026584 Rises=F Damp=F
 DIIS: error= 5.27D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086506921     IErMin=10 ErrMin= 5.27D-07
 ErrMax= 5.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 7.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-03-0.102D-01 0.301D-01 0.686D-01 0.940D-01-0.113D+00
 Coeff-Com: -0.395D+00 0.199D+00 0.324D+00 0.802D+00
 Coeff:      0.317D-03-0.102D-01 0.301D-01 0.686D-01 0.940D-01-0.113D+00
 Coeff:     -0.395D+00 0.199D+00 0.324D+00 0.802D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.15D-04 DE=-2.66D-08 OVMax= 4.93D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.12D-07    CP:  1.00D+00  1.10D+00  8.52D-01  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00  1.28D+00
 E= -2747.60086507059     Delta-E=       -0.000000001388 Rises=F Damp=F
 DIIS: error= 4.79D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086507059     IErMin=11 ErrMin= 4.79D-07
 ErrMax= 4.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 6.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04 0.121D-02-0.953D-02-0.161D-01 0.113D-01 0.936D-01
 Coeff-Com: -0.878D-02-0.102D+00-0.113D+00 0.277D+00 0.867D+00
 Coeff:      0.311D-04 0.121D-02-0.953D-02-0.161D-01 0.113D-01 0.936D-01
 Coeff:     -0.878D-02-0.102D+00-0.113D+00 0.277D+00 0.867D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.87D-07 MaxDP=1.42D-04 DE=-1.39D-09 OVMax= 1.41D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  1.10D+00  8.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.38D+00
                    CP:  1.33D+00
 E= -2747.60086507090     Delta-E=       -0.000000000305 Rises=F Damp=F
 DIIS: error= 4.35D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086507090     IErMin=12 ErrMin= 4.35D-07
 ErrMax= 4.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.718D-04 0.247D-02-0.748D-02-0.168D-01-0.217D-01 0.330D-01
 Coeff-Com:  0.899D-01-0.504D-01-0.855D-01-0.164D+00 0.534D-01 0.117D+01
 Coeff:     -0.718D-04 0.247D-02-0.748D-02-0.168D-01-0.217D-01 0.330D-01
 Coeff:      0.899D-01-0.504D-01-0.855D-01-0.164D+00 0.534D-01 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=3.77D-05 DE=-3.05D-10 OVMax= 8.28D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.08D-08    CP:  1.00D+00  1.10D+00  8.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00  1.41D+00
                    CP:  1.51D+00  1.49D+00
 E= -2747.60086507101     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 3.65D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086507101     IErMin=13 ErrMin= 3.65D-07
 ErrMax= 3.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-05-0.146D-02 0.903D-02 0.160D-01-0.474D-02-0.781D-01
 Coeff-Com: -0.148D-01 0.951D-01 0.100D+00-0.180D+00-0.708D+00-0.225D+00
 Coeff-Com:  0.199D+01
 Coeff:     -0.895D-05-0.146D-02 0.903D-02 0.160D-01-0.474D-02-0.781D-01
 Coeff:     -0.148D-01 0.951D-01 0.100D+00-0.180D+00-0.708D+00-0.225D+00
 Coeff:      0.199D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.55D-07 MaxDP=7.11D-05 DE=-1.15D-10 OVMax= 1.60D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.10D+00  8.48D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.46D+00
                    CP:  1.73D+00  2.07D+00  2.34D+00
 E= -2747.60086507135     Delta-E=       -0.000000000340 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086507135     IErMin=14 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 6.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-04-0.241D-02 0.848D-02 0.177D-01 0.171D-01-0.492D-01
 Coeff-Com: -0.747D-01 0.605D-01 0.105D+00 0.819D-01-0.241D+00-0.103D+01
 Coeff-Com:  0.595D+00 0.152D+01
 Coeff:      0.552D-04-0.241D-02 0.848D-02 0.177D-01 0.171D-01-0.492D-01
 Coeff:     -0.747D-01 0.605D-01 0.105D+00 0.819D-01-0.241D+00-0.103D+01
 Coeff:      0.595D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.27D-07 MaxDP=6.68D-05 DE=-3.40D-10 OVMax= 1.74D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.73D-08    CP:  1.00D+00  1.10D+00  8.46D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00  1.51D+00
                    CP:  1.89D+00  2.46D+00  3.00D+00  2.37D+00
 E= -2747.60086507150     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60086507150     IErMin=15 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 3.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-05 0.556D-03-0.331D-02-0.616D-02 0.321D-02 0.272D-01
 Coeff-Com:  0.102D-01-0.475D-01-0.246D-01 0.576D-01 0.276D+00 0.484D-01
 Coeff-Com: -0.683D+00-0.895D-02 0.135D+01
 Coeff:      0.260D-05 0.556D-03-0.331D-02-0.616D-02 0.321D-02 0.272D-01
 Coeff:      0.102D-01-0.475D-01-0.246D-01 0.576D-01 0.276D+00 0.484D-01
 Coeff:     -0.683D+00-0.895D-02 0.135D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.06D-05 DE=-1.50D-10 OVMax= 7.06D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.58D-08    CP:  1.00D+00  1.10D+00  8.47D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.54D+00
                    CP:  1.90D+00  2.46D+00  3.00D+00  2.88D+00  2.07D+00
 E= -2747.60086507154     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086507154     IErMin=16 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-13 BMatP= 7.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-05 0.475D-03-0.200D-02-0.399D-02-0.135D-02 0.129D-01
 Coeff-Com:  0.141D-01-0.219D-01-0.191D-01 0.134D-02 0.104D+00 0.142D+00
 Coeff-Com: -0.240D+00-0.207D+00 0.318D+00 0.902D+00
 Coeff:     -0.705D-05 0.475D-03-0.200D-02-0.399D-02-0.135D-02 0.129D-01
 Coeff:      0.141D-01-0.219D-01-0.191D-01 0.134D-02 0.104D+00 0.142D+00
 Coeff:     -0.240D+00-0.207D+00 0.318D+00 0.902D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.96D-08 MaxDP=1.02D-05 DE=-3.55D-11 OVMax= 1.17D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.10D+00  8.47D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.54D+00
                    CP:  1.92D+00  2.46D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.27D+00
 E= -2747.60086507161     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 8.87D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60086507161     IErMin=17 ErrMin= 8.87D-09
 ErrMax= 8.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 7.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-05 0.499D-04-0.600D-04-0.189D-03-0.819D-03-0.920D-03
 Coeff-Com:  0.313D-02 0.247D-03-0.689D-03-0.940D-02-0.115D-01 0.284D-01
 Coeff-Com:  0.425D-01-0.564D-01-0.129D+00 0.263D+00 0.872D+00
 Coeff:     -0.250D-05 0.499D-04-0.600D-04-0.189D-03-0.819D-03-0.920D-03
 Coeff:      0.313D-02 0.247D-03-0.689D-03-0.940D-02-0.115D-01 0.284D-01
 Coeff:      0.425D-01-0.564D-01-0.129D+00 0.263D+00 0.872D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=2.64D-06 DE=-7.19D-11 OVMax= 2.83D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.74D-09    CP:  1.00D+00  1.10D+00  8.47D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.55D+00
                    CP:  1.93D+00  2.47D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.42D+00  1.51D+00
 E= -2747.60086507152     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 7.27D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60086507161     IErMin=18 ErrMin= 7.27D-09
 ErrMax= 7.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-14 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-05-0.109D-03 0.501D-03 0.973D-03 0.156D-03-0.375D-02
 Coeff-Com: -0.245D-02 0.522D-02 0.524D-02-0.345D-02-0.289D-01-0.298D-01
 Coeff-Com:  0.747D-01 0.362D-01-0.119D+00-0.151D+00 0.241D+00 0.975D+00
 Coeff:      0.115D-05-0.109D-03 0.501D-03 0.973D-03 0.156D-03-0.375D-02
 Coeff:     -0.245D-02 0.522D-02 0.524D-02-0.345D-02-0.289D-01-0.298D-01
 Coeff:      0.747D-01 0.362D-01-0.119D+00-0.151D+00 0.241D+00 0.975D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=3.04D-06 DE= 9.09D-11 OVMax= 1.98D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.01D-09    CP:  1.00D+00  1.10D+00  8.47D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.55D+00
                    CP:  1.94D+00  2.48D+00  3.00D+00  2.99D+00  2.43D+00
                    CP:  1.51D+00  1.77D+00  1.81D+00
 E= -2747.60086507153     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 6.03D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.60086507161     IErMin=19 ErrMin= 6.03D-09
 ErrMax= 6.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 6.77D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-06-0.144D-04 0.288D-04 0.738D-04 0.189D-03 0.790D-04
 Coeff-Com: -0.781D-03 0.139D-03 0.299D-03 0.188D-02 0.160D-02-0.665D-02
 Coeff-Com: -0.686D-02 0.123D-01 0.252D-01-0.600D-01-0.180D+00 0.192D-01
 Coeff-Com:  0.119D+01
 Coeff:      0.588D-06-0.144D-04 0.288D-04 0.738D-04 0.189D-03 0.790D-04
 Coeff:     -0.781D-03 0.139D-03 0.299D-03 0.188D-02 0.160D-02-0.665D-02
 Coeff:     -0.686D-02 0.123D-01 0.252D-01-0.600D-01-0.180D+00 0.192D-01
 Coeff:      0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.77D-09 MaxDP=9.30D-07 DE=-1.18D-11 OVMax= 1.71D-07

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -2747.60086507     A.U. after   19 cycles
            NFock= 19  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212463751D+03 PE=-9.670146860034D+03 EE= 2.601844554453D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 15:17:29 2021, MaxMem=  4294967296 cpu:      2742.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15886706D+03


 **** Warning!!: The largest beta MO coefficient is  0.15657759D+03

 Leave Link  801 at Mon Aug  2 15:17:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 15:17:29 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 15:17:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 15:22:00 2021, MaxMem=  4294967296 cpu:      4307.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.96D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-03 5.88D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-05 5.49D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-07 3.43D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-09 4.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 3.22D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-13 2.75D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-15 3.46D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.42D-15 8.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 15:40:46 2021, MaxMem=  4294967296 cpu:     17986.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Mon Aug  2 15:40:55 2021, MaxMem=  4294967296 cpu:       135.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 15:40:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 15:44:35 2021, MaxMem=  4294967296 cpu:      3527.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.67831586D+00-3.08649159D+00-8.39857846D-01
 Polarizability= 1.70513668D+02 4.40553693D+00 1.53021187D+02
                -5.76639866D+00 2.66779389D+00 1.42974042D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005781    0.000004012   -0.000001217
      2        6           0.000006310   -0.000008672    0.000017145
      3        1           0.000000424    0.000008874   -0.000002715
      4        1          -0.000000921    0.000009692   -0.000007003
      5        1           0.000004708   -0.000007126   -0.000000771
      6        6          -0.000002798    0.000000757    0.000003929
      7        7          -0.000003720    0.000018023   -0.000013332
      8        1           0.000010465    0.000005137    0.000002796
      9        1           0.000010101   -0.000004333   -0.000008660
     10        1          -0.000018938    0.000030747   -0.000016947
     11        8          -0.000008319    0.000001907   -0.000003271
     12        1          -0.000003498    0.000007003   -0.000000190
     13        8           0.000002344    0.000003768   -0.000000226
     14        1          -0.000003228   -0.000012257   -0.000000708
     15        8           0.000019204   -0.000030309   -0.000030509
     16        1          -0.000008142   -0.000004220    0.000007802
     17        6          -0.000008097    0.000006966    0.000015966
     18        6          -0.000021877    0.000022740    0.000010669
     19        6          -0.000004168   -0.000000029    0.000001971
     20        8          -0.000004254   -0.000008954   -0.000002362
     21        1          -0.000003498    0.000000306    0.000004443
     22        1          -0.000001664   -0.000001036   -0.000002024
     23        1           0.000007452    0.000015315    0.000010541
     24        7           0.000022879    0.000017240    0.000003701
     25        1           0.000007218   -0.000015274    0.000014715
     26        1           0.000001478   -0.000001684   -0.000010149
     27       29          -0.000021838   -0.000068799    0.000023323
     28       17           0.000016597    0.000010210   -0.000016918
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068799 RMS     0.000013729
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 15:44:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000041356 RMS     0.000009680
 Search for a local minimum.
 Step number  11 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .96803D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.86D-07 DEPred=-1.32D-06 R= 5.97D-01
 TightC=F SS=  1.41D+00  RLast= 7.58D-02 DXNew= 2.0182D+00 2.2742D-01
 Trust test= 5.97D-01 RLast= 7.58D-02 DXMaxT set to 1.20D+00
 ITU=  1  1 -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00017   0.00059   0.00212   0.00225   0.00284
     Eigenvalues ---    0.00289   0.00357   0.00496   0.01175   0.01402
     Eigenvalues ---    0.01945   0.01996   0.02189   0.02530   0.03024
     Eigenvalues ---    0.03489   0.03786   0.03941   0.04066   0.04513
     Eigenvalues ---    0.04563   0.04600   0.04778   0.04827   0.04880
     Eigenvalues ---    0.04896   0.05140   0.05447   0.05616   0.05773
     Eigenvalues ---    0.06046   0.06124   0.08059   0.08138   0.08406
     Eigenvalues ---    0.09739   0.11117   0.11857   0.13279   0.13402
     Eigenvalues ---    0.13735   0.14370   0.15760   0.15812   0.16059
     Eigenvalues ---    0.16112   0.17135   0.18305   0.20120   0.20650
     Eigenvalues ---    0.24977   0.25387   0.26026   0.29358   0.30439
     Eigenvalues ---    0.30935   0.33655   0.34110   0.36023   0.36090
     Eigenvalues ---    0.36146   0.36399   0.36464   0.36505   0.36833
     Eigenvalues ---    0.37118   0.37327   0.47023   0.47476   0.47712
     Eigenvalues ---    0.47803   0.49813   0.51366   0.55170   0.55250
     Eigenvalues ---    0.72575   0.81573   0.89114
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-9.23677076D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.1226394053D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00561    0.16159   -0.13096    0.00564   -0.04188
 Iteration  1 RMS(Cart)=  0.00581467 RMS(Int)=  0.00003106
 Iteration  2 RMS(Cart)=  0.00002245 RMS(Int)=  0.00002821
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002821
 ITry= 1 IFail=0 DXMaxC= 2.52D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87543   0.00000   0.00000  -0.00001   0.00000   2.87542
    R2        2.04712   0.00000   0.00000  -0.00001  -0.00001   2.04711
    R3        2.04980   0.00000   0.00001  -0.00001  -0.00001   2.04979
    R4        2.05287   0.00001  -0.00003   0.00004   0.00002   2.05289
    R5        2.85952   0.00000   0.00004  -0.00005   0.00000   2.85952
    R6        2.78181  -0.00001   0.00005  -0.00003   0.00002   2.78183
    R7        2.05635  -0.00001  -0.00003   0.00004   0.00001   2.05636
    R8        2.47348   0.00001  -0.00001  -0.00005  -0.00005   2.47343
    R9        2.29364   0.00000   0.00001   0.00002   0.00003   2.29368
   R10        1.90858  -0.00001  -0.00001   0.00001   0.00000   1.90859
   R11        1.91306  -0.00002  -0.00005   0.00004  -0.00002   1.91304
   R12        3.81255   0.00001   0.00015  -0.00016  -0.00002   3.81253
   R13        1.81964   0.00000  -0.00001   0.00001   0.00000   1.81964
   R14        2.05086   0.00000  -0.00002  -0.00003  -0.00004   2.05082
   R15        2.30763  -0.00003  -0.00003  -0.00004  -0.00004   2.30759
   R16        3.92377  -0.00001   0.00143   0.00020   0.00161   3.92538
   R17        2.04771   0.00000   0.00001   0.00001   0.00002   2.04774
   R18        2.84833  -0.00001  -0.00004  -0.00009  -0.00009   2.84824
   R19        2.88649  -0.00001   0.00004   0.00000   0.00004   2.88653
   R20        2.78177  -0.00003  -0.00006  -0.00012  -0.00017   2.78160
   R21        2.45656  -0.00001   0.00002  -0.00002   0.00000   2.45656
   R22        2.04994   0.00000   0.00001  -0.00001   0.00000   2.04994
   R23        2.05179  -0.00001  -0.00002  -0.00003  -0.00005   2.05174
   R24        1.82116   0.00000  -0.00001   0.00001   0.00000   1.82116
   R25        1.91004   0.00001   0.00005   0.00008   0.00013   1.91016
   R26        1.90901   0.00000   0.00003  -0.00003   0.00000   1.90901
   R27        3.82912  -0.00002  -0.00006  -0.00017  -0.00027   3.82885
   R28        4.30819   0.00001   0.00000   0.00011   0.00011   4.30829
    A1        1.92936   0.00000  -0.00007   0.00013   0.00006   1.92942
    A2        1.90770   0.00000   0.00003  -0.00005  -0.00001   1.90769
    A3        1.93968  -0.00001   0.00010  -0.00020  -0.00010   1.93958
    A4        1.89352   0.00000  -0.00004   0.00005   0.00002   1.89354
    A5        1.89574   0.00000  -0.00007   0.00009   0.00002   1.89576
    A6        1.89697   0.00001   0.00003  -0.00002   0.00001   1.89699
    A7        1.98502  -0.00001  -0.00004   0.00002  -0.00002   1.98499
    A8        1.97638  -0.00001   0.00008  -0.00024  -0.00016   1.97622
    A9        1.90952   0.00001  -0.00021   0.00021   0.00000   1.90952
   A10        1.88573   0.00002   0.00028  -0.00016   0.00012   1.88585
   A11        1.82963   0.00000  -0.00013   0.00005  -0.00008   1.82955
   A12        1.86846   0.00000   0.00000   0.00015   0.00015   1.86861
   A13        1.98702   0.00000  -0.00009   0.00011   0.00002   1.98704
   A14        2.14745   0.00000   0.00013  -0.00013   0.00001   2.14746
   A15        2.14804   0.00001  -0.00005   0.00002  -0.00003   2.14801
   A16        1.90642   0.00000  -0.00002   0.00012   0.00011   1.90652
   A17        1.91806  -0.00003  -0.00007  -0.00005  -0.00012   1.91794
   A18        1.96711   0.00004   0.00039   0.00017   0.00056   1.96767
   A19        1.85623   0.00000  -0.00013   0.00015   0.00002   1.85625
   A20        1.92902  -0.00002  -0.00020  -0.00023  -0.00043   1.92859
   A21        1.88366   0.00000   0.00000  -0.00017  -0.00017   1.88349
   A22        1.92381   0.00000   0.00000   0.00005   0.00005   1.92386
   A23        1.98080   0.00000  -0.00025  -0.00016  -0.00049   1.98031
   A24        1.88565   0.00000   0.00036   0.00031   0.00067   1.88632
   A25        1.90970   0.00000  -0.00006   0.00003  -0.00003   1.90967
   A26        1.93494   0.00001   0.00022   0.00026   0.00048   1.93542
   A27        1.91685   0.00002  -0.00019  -0.00001  -0.00020   1.91665
   A28        1.86998   0.00000  -0.00025  -0.00026  -0.00051   1.86947
   A29        1.94544  -0.00002  -0.00008  -0.00031  -0.00039   1.94505
   A30        2.13527   0.00000  -0.00017  -0.00021  -0.00038   2.13490
   A31        2.14720   0.00001   0.00011   0.00008   0.00018   2.14738
   A32        2.00037  -0.00001   0.00005   0.00013   0.00018   2.00055
   A33        1.92455   0.00001  -0.00010   0.00010   0.00000   1.92455
   A34        1.89125   0.00000  -0.00005  -0.00001  -0.00006   1.89119
   A35        1.90386   0.00000   0.00004   0.00008   0.00013   1.90398
   A36        1.90562  -0.00001   0.00003  -0.00012  -0.00008   1.90554
   A37        1.93588   0.00000   0.00005  -0.00003   0.00002   1.93590
   A38        1.90199   0.00000   0.00002  -0.00002   0.00000   1.90199
   A39        1.93917   0.00000   0.00001  -0.00006  -0.00005   1.93912
   A40        1.93071   0.00001  -0.00008  -0.00003  -0.00009   1.93062
   A41        1.93078  -0.00001   0.00007  -0.00019  -0.00009   1.93070
   A42        1.96246   0.00000  -0.00022  -0.00043  -0.00073   1.96173
   A43        1.84514   0.00001  -0.00009   0.00020   0.00009   1.84523
   A44        1.86439  -0.00001  -0.00040  -0.00024  -0.00062   1.86377
   A45        1.92570   0.00001   0.00071   0.00074   0.00147   1.92717
   A46        1.57873   0.00001  -0.00085   0.00045  -0.00023   1.57851
   A47        2.95886   0.00001   0.00026   0.00051   0.00053   2.95940
   A48        1.66100   0.00000   0.00040  -0.00040  -0.00009   1.66091
   A49        1.39834   0.00000  -0.00057  -0.00016  -0.00068   1.39766
   A50        2.75455  -0.00001   0.00140  -0.00097   0.00042   2.75496
   A51        1.66284  -0.00001  -0.00021  -0.00007  -0.00024   1.66260
    D1       -1.03528   0.00000   0.00011   0.00036   0.00048  -1.03480
    D2        3.08631   0.00000  -0.00030   0.00076   0.00046   3.08677
    D3        1.00378   0.00000  -0.00021   0.00058   0.00037   1.00415
    D4       -3.11832   0.00000   0.00018   0.00025   0.00043  -3.11789
    D5        1.00327   0.00000  -0.00024   0.00065   0.00041   1.00368
    D6       -1.07925   0.00000  -0.00015   0.00047   0.00032  -1.07894
    D7        1.07117   0.00000   0.00005   0.00043   0.00048   1.07165
    D8       -1.09043  -0.00001  -0.00037   0.00083   0.00046  -1.08997
    D9        3.11023   0.00000  -0.00028   0.00065   0.00037   3.11060
   D10        0.70238   0.00001   0.00004  -0.00007  -0.00003   0.70235
   D11       -2.47745   0.00001  -0.00013   0.00004  -0.00009  -2.47754
   D12        2.91234   0.00000   0.00034  -0.00049  -0.00015   2.91219
   D13       -0.26749   0.00000   0.00018  -0.00039  -0.00021  -0.26770
   D14       -1.38269   0.00000   0.00040  -0.00037   0.00004  -1.38266
   D15        1.72066   0.00000   0.00024  -0.00026  -0.00002   1.72064
   D16       -1.34876   0.00000  -0.00158  -0.00078  -0.00236  -1.35112
   D17        0.68141  -0.00001  -0.00178  -0.00056  -0.00235   0.67906
   D18        2.78307  -0.00001  -0.00157  -0.00070  -0.00227   2.78079
   D19        2.71943   0.00001  -0.00180  -0.00051  -0.00231   2.71712
   D20       -1.53358  -0.00001  -0.00201  -0.00029  -0.00230  -1.53588
   D21        0.56808   0.00000  -0.00180  -0.00043  -0.00222   0.56586
   D22        0.75720   0.00000  -0.00178  -0.00057  -0.00235   0.75485
   D23        2.78737  -0.00001  -0.00199  -0.00035  -0.00234   2.78503
   D24       -1.39416   0.00000  -0.00178  -0.00048  -0.00226  -1.39642
   D25        3.08468   0.00000  -0.00008   0.00004  -0.00004   3.08464
   D26       -0.01866   0.00000   0.00008  -0.00006   0.00002  -0.01864
   D27       -2.13294   0.00002   0.00382   0.00032   0.00414  -2.12879
   D28       -1.68516   0.00001  -0.01178  -0.00179  -0.01358  -1.69874
   D29        1.38353   0.00003   0.00250   0.00130   0.00379   1.38732
   D30        2.01153   0.00000   0.00371   0.00020   0.00392   2.01545
   D31        2.45930  -0.00001  -0.01189  -0.00191  -0.01380   2.44550
   D32       -0.75520   0.00001   0.00239   0.00118   0.00357  -0.75162
   D33       -0.01164   0.00001   0.00398   0.00024   0.00423  -0.00741
   D34        0.43613   0.00000  -0.01162  -0.00186  -0.01350   0.42264
   D35       -2.77837   0.00002   0.00266   0.00122   0.00388  -2.77449
   D36       -0.00645   0.00001   0.00187  -0.00111   0.00076  -0.00568
   D37       -3.11826   0.00001   0.00219  -0.00098   0.00121  -3.11704
   D38        2.88355   0.00000  -0.00038  -0.00011  -0.00051   2.88304
   D39       -0.17810  -0.00001  -0.00301  -0.00068  -0.00369  -0.18179
   D40       -1.56775   0.00002  -0.00042  -0.00067  -0.00104  -1.56879
   D41        2.35104   0.00000   0.00137   0.00321   0.00458   2.35562
   D42       -0.81802   0.00000   0.00107   0.00309   0.00417  -0.81386
   D43       -1.85029   0.00001   0.00140   0.00342   0.00482  -1.84547
   D44        1.26384   0.00001   0.00111   0.00330   0.00441   1.26825
   D45        0.26536  -0.00001   0.00104   0.00288   0.00393   0.26929
   D46       -2.90370   0.00000   0.00075   0.00276   0.00351  -2.90018
   D47        1.04540   0.00001  -0.00088   0.00141   0.00052   1.04593
   D48       -1.03064   0.00000  -0.00079   0.00144   0.00065  -1.02999
   D49       -3.12684   0.00001  -0.00086   0.00156   0.00069  -3.12615
   D50       -1.02166   0.00000  -0.00118   0.00102  -0.00016  -1.02181
   D51       -3.09770   0.00000  -0.00108   0.00105  -0.00003  -3.09773
   D52        1.08928   0.00000  -0.00116   0.00117   0.00001   1.08929
   D53       -3.09133   0.00000  -0.00070   0.00154   0.00085  -3.09048
   D54        1.11581   0.00000  -0.00060   0.00157   0.00097   1.11679
   D55       -0.98039   0.00001  -0.00068   0.00169   0.00101  -0.97938
   D56       -0.35930  -0.00001  -0.00469  -0.00413  -0.00882  -0.36813
   D57        1.67929   0.00000  -0.00480  -0.00402  -0.00882   1.67047
   D58       -2.44213   0.00000  -0.00399  -0.00351  -0.00749  -2.44963
   D59        1.69441  -0.00001  -0.00427  -0.00377  -0.00805   1.68636
   D60       -2.55018   0.00000  -0.00439  -0.00366  -0.00804  -2.55822
   D61       -0.38841   0.00000  -0.00357  -0.00315  -0.00672  -0.39514
   D62       -2.49126   0.00000  -0.00471  -0.00413  -0.00884  -2.50011
   D63       -0.45268   0.00001  -0.00483  -0.00402  -0.00884  -0.46151
   D64        1.70909   0.00001  -0.00401  -0.00351  -0.00752   1.70158
   D65        0.01668   0.00000   0.00048  -0.00027   0.00021   0.01689
   D66       -3.09724   0.00000   0.00079  -0.00015   0.00064  -3.09660
   D67       -0.13545   0.00002   0.01941   0.00434   0.02375  -0.11170
   D68        0.31956   0.00001   0.00355   0.00221   0.00576   0.32532
   D69        3.07906   0.00000   0.00512   0.00126   0.00637   3.08544
   D70       -2.25654   0.00001   0.01991   0.00481   0.02472  -2.23182
   D71       -1.80154   0.00000   0.00404   0.00267   0.00672  -1.79481
   D72        0.95797   0.00000   0.00562   0.00172   0.00734   0.96531
   D73        2.02914   0.00000   0.01987   0.00434   0.02421   2.05335
   D74        2.48415  -0.00001   0.00401   0.00220   0.00621   2.49036
   D75       -1.03953  -0.00001   0.00559   0.00125   0.00683  -1.03270
         Item               Value     Threshold  Converged?
 Maximum Force            0.000041     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.025205     0.001800     NO 
 RMS     Displacement     0.005824     0.001200     NO 
 Predicted change in Energy=-9.251734D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 15:44:35 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.986790    1.279769    2.337258
      2          6           0       -2.289008    1.002883    1.013731
      3          1           0       -3.973296    0.832329    2.347892
      4          1           0       -3.093513    2.351132    2.469077
      5          1           0       -2.416293    0.881511    3.171560
      6          6           0       -2.116913   -0.469996    0.712459
      7          7           0       -0.969902    1.647518    0.906825
      8          1           0       -2.898197    1.384837    0.196951
      9          1           0       -1.094672    2.629097    0.704349
     10          1           0       -0.489626    1.598804    1.796652
     11          8           0       -3.153426   -1.200943    1.035769
     12          1           0       -3.008903   -2.116888    0.776234
     13          8           0       -1.125179   -0.925320    0.181084
     14          1           0        3.472123   -1.023775   -1.172290
     15          8           0        1.654150    0.397933    0.958918
     16          1           0        2.676564   -3.052775    0.016182
     17          6           0        2.467175   -1.052194   -0.763600
     18          6           0        2.497877   -0.407974    0.598665
     19          6           0        2.010400   -2.504485   -0.639429
     20          8           0        3.471639   -0.804155    1.363333
     21          1           0        2.034659   -2.970670   -1.618632
     22          1           0        3.419892   -0.391733    2.232805
     23          1           0        2.047095    0.405935   -2.154136
     24          7           0        1.540447   -0.265732   -1.593852
     25          1           0        1.058070   -0.862186   -2.251170
     26          1           0        0.999806   -2.560769   -0.246553
     27         29           0        0.209837    0.783736   -0.483293
     28         17           0       -0.776809    1.816622   -2.260200
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521608   0.000000
     3  H    1.083287   2.155435   0.000000
     4  H    1.084705   2.140803   1.759394   0.000000
     5  H    1.086341   2.164985   1.762131   1.764057   0.000000
     6  C    2.541326   1.513193   2.795863   3.463844   2.821945
     7  N    2.499843   1.472081   3.429516   2.728631   2.794250
     8  H    2.144715   1.088177   2.467316   2.476778   3.055137
     9  H    2.840280   2.041257   3.770422   2.680839   3.299677
    10  H    2.574853   2.050820   3.609336   2.792558   2.473242
    11  O    2.806345   2.367394   2.555004   3.830822   3.072716
    12  H    3.738258   3.210549   3.478224   4.778711   3.883191
    13  O    3.602375   2.401201   3.986999   4.454704   3.724857
    14  H    7.703298   6.486652   8.442219   8.231471   7.561255
    15  O    4.920953   3.989670   5.812581   5.351249   4.658126
    16  H    7.498794   6.488480   8.046834   8.277239   7.167440
    17  C    6.693213   5.477547   7.396788   7.276955   6.562999
    18  C    5.996062   5.007700   6.817201   6.509589   5.694877
    19  C    6.939247   5.789600   7.474157   7.699984   6.751608
    20  O    6.855842   6.047533   7.685993   7.367477   6.385835
    21  H    7.676604   6.435258   8.141967   8.445655   7.589216
    22  H    6.621964   6.001886   7.494718   7.071321   6.046773
    23  H    6.802662   5.403103   7.529620   7.182182   6.964987
    24  N    6.191775   4.803498   6.866181   6.695442   6.299294
    25  H    6.480936   5.033983   7.024058   7.059871   6.672156
    26  H    6.108908   5.010412   6.555608   6.946702   5.933171
    27  Cu   4.291850   2.921186   5.051392   4.699503   4.501562
    28  Cl   5.129215   3.696964   5.693933   5.293286   5.750335
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.416046   0.000000
     8  H    2.077634   2.071532   0.000000
     9  H    3.263345   1.009981   2.249075   0.000000
    10  H    2.846660   1.012339   2.899317   1.618861   0.000000
    11  O    1.308882   3.591397   2.730388   4.360908   3.938700
    12  H    1.874024   4.283145   3.551043   5.117990   4.603735
    13  O    1.213761   2.677743   2.912160   3.592857   3.063526
    14  H    5.924210   5.584811   6.946741   6.141731   5.602498
    15  O    3.877494   2.906858   4.720004   3.549495   2.596086
    16  H    5.489350   6.015207   7.127625   6.854156   5.901865
    17  C    4.850934   4.678917   5.970678   5.328557   4.724971
    18  C    4.616609   4.042957   5.700277   4.705462   3.793086
    19  C    4.795984   5.339684   6.318282   6.148241   5.387170
    20  O    5.636241   5.093759   6.835711   5.750884   4.653342
    21  H    5.378002   6.060773   6.826408   6.822487   6.238290
    22  H    5.742280   5.018671   6.871619   5.642949   4.408718
    23  H    5.130652   4.473621   5.562533   4.794172   4.844235
    24  N    4.328634   4.026880   5.062896   4.539340   4.369577
    25  H    4.360897   4.514888   5.166668   5.055536   4.983643
    26  H    3.873625   4.787453   5.564075   5.676773   4.867765
    27  Cu   2.900936   2.017506   3.237889   2.552957   2.520264
    28  Cl   3.982613   3.177409   3.274800   3.090259   4.072833
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962913   0.000000
    13  O    2.218162   2.307045   0.000000
    14  H    6.986044   6.855314   4.793380   0.000000
    15  O    5.067061   5.301110   3.175011   3.141389   0.000000
    16  H    6.201422   5.811893   4.359645   2.482382   3.720412
    17  C    5.903474   5.787235   3.716655   1.085245   2.393940
    18  C    5.723381   5.768583   3.683552   2.112971   1.221124
    19  C    5.583065   5.229507   3.605393   2.147807   3.332515
    20  O    6.645015   6.638176   4.747960   2.545116   2.216265
    21  H    6.090485   5.648171   4.172170   2.460878   4.258642
    22  H    6.730248   6.813749   5.015172   3.463651   2.316076
    23  H    6.308960   6.365125   4.157982   2.244726   3.137766
    24  N    5.460950   5.453501   3.269711   2.117479   2.640078
    25  H    5.353076   5.222999   3.269009   2.649103   3.499697
    26  H    4.554428   4.160874   2.715350   3.054781   3.261172
    27  Cu   4.190231   4.512241   2.268157   3.792668   2.077224
    28  Cl   5.061366   5.447447   3.687747   5.225402   4.276092
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157366   0.000000
    18  C    2.714072   1.507225   0.000000
    19  C    1.083616   1.527484   2.483116   0.000000
    20  O    2.739206   2.365231   1.299957   3.006226   0.000000
    21  H    1.758238   2.144457   3.420290   1.084783   3.956111
    22  H    3.542189   3.212838   1.876377   3.834073   0.963718
    23  H    4.131487   2.058202   2.905781   3.281192   3.983243
    24  N    3.413294   1.471959   2.396671   2.478667   3.572722
    25  H    3.543881   2.057801   3.225044   2.490339   4.346644
    26  H    1.767093   2.167096   2.755564   1.085735   3.433276
    27  Cu   4.588359   2.923147   2.797487   3.752174   4.070722
    28  Cl   6.388954   4.581850   4.883186   5.391419   6.168288
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.837701   0.000000
    23  H    3.418827   4.665415   0.000000
    24  N    2.749827   4.265149   1.010815   0.000000
    25  H    2.408223   5.089751   1.611122   1.010204   0.000000
    26  H    1.766788   4.087634   3.679268   2.715640   2.628131
    27  Cu   4.326030   4.366162   2.511966   2.026142   2.560068
    28  Cl   5.588750   6.532705   3.158437   3.185890   3.246979
                   26         27         28
    26  H    0.000000
    27  Cu   3.444679   0.000000
    28  Cl   5.135435   2.279851   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.20D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.573862   -1.373414   -1.003400
      2          6           0        2.581882   -0.427235   -0.343090
      3          1           0        4.358932   -1.646585   -0.308740
      4          1           0        4.026127   -0.880135   -1.857049
      5          1           0        3.082361   -2.279882   -1.345277
      6          6           0        1.913161   -1.005885    0.884807
      7          7           0        1.528286    0.040712   -1.258504
      8          1           0        3.107875    0.455089    0.016028
      9          1           0        1.905060    0.759366   -1.859869
     10          1           0        1.238418   -0.715852   -1.865479
     11          8           0        2.718966   -1.697700    1.649817
     12          1           0        2.254133   -1.997445    2.438034
     13          8           0        0.746432   -0.810981    1.156787
     14          1           0       -3.832098    0.309129    0.285629
     15          8           0       -1.289433   -0.673423   -1.275707
     16          1           0       -3.479383   -1.825639    1.502419
     17          6           0       -2.824598   -0.057083    0.454709
     18          6           0       -2.392031   -0.819231   -0.771564
     19          6           0       -2.818192   -0.983477    1.669190
     20          8           0       -3.272350   -1.661959   -1.224043
     21          1           0       -3.173263   -0.436817    2.536279
     22          1           0       -2.929374   -2.148594   -1.981873
     23          1           0       -2.257624    1.907838    0.222716
     24          7           0       -1.881668    1.060265    0.625239
     25          1           0       -1.741735    1.261284    1.605301
     26          1           0       -1.817009   -1.352392    1.870069
     27         29           0       -0.105148    0.717324   -0.286693
     28         17           0        0.785126    2.754815    0.217060
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6664047      0.3766229      0.3164886
 Leave Link  202 at Mon Aug  2 15:44:35 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.6723101651 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2145
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.30D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    290.066 Ang**2
 GePol: Cavity volume                                =    303.786 Ang**3
 Leave Link  301 at Mon Aug  2 15:44:36 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.59D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 15:44:36 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 15:44:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000060    0.000013   -0.000371 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05959256043    
 Leave Link  401 at Mon Aug  2 15:44:39 2021, MaxMem=  4294967296 cpu:        38.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13803075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2136.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.83D-15 for   1882    158.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2136.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.83D-12 for   1621   1580.
 E= -2747.60079631948    
 DIIS: error= 4.02D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60079631948     IErMin= 1 ErrMin= 4.02D-04
 ErrMax= 4.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-04 BMatP= 3.75D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=2.39D-02              OVMax= 1.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.27D-04    CP:  9.99D-01
 E= -2747.60086361668     Delta-E=       -0.000067297204 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086361668     IErMin= 2 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 3.75D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-01 0.105D+01
 Coeff:     -0.543D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-05 MaxDP=1.17D-02 DE=-6.73D-05 OVMax= 3.60D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.13D-05    CP:  9.99D-01  1.11D+00
 E= -2747.60086593023     Delta-E=       -0.000002313544 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086593023     IErMin= 3 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 5.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-01 0.366D+00 0.662D+00
 Coeff:     -0.275D-01 0.366D+00 0.662D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.46D-03 DE=-2.31D-06 OVMax= 2.39D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.99D-01  1.12D+00  9.35D-01
 E= -2747.60086623623     Delta-E=       -0.000000306006 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086623623     IErMin= 4 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-04-0.931D-01 0.352D+00 0.741D+00
 Coeff:      0.768D-04-0.931D-01 0.352D+00 0.741D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.55D-03 DE=-3.06D-07 OVMax= 1.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.99D-01  1.13D+00  1.07D+00  7.84D-01
 E= -2747.60086638320     Delta-E=       -0.000000146967 Rises=F Damp=F
 DIIS: error= 3.81D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086638320     IErMin= 5 ErrMin= 3.81D-06
 ErrMax= 3.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 6.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-03-0.434D-01 0.996D-01 0.256D+00 0.687D+00
 Coeff:      0.807D-03-0.434D-01 0.996D-01 0.256D+00 0.687D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.20D-04 DE=-1.47D-07 OVMax= 6.61D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.99D-01  1.13D+00  1.06D+00  8.43D-01  9.04D-01
 E= -2747.60086640444     Delta-E=       -0.000000021241 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086640444     IErMin= 6 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03 0.127D-01-0.665D-01-0.126D+00 0.162D+00 0.102D+01
 Coeff:      0.195D-03 0.127D-01-0.665D-01-0.126D+00 0.162D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.41D-04 DE=-2.12D-08 OVMax= 1.04D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.99D-01  1.13D+00  1.07D+00  8.18D-01  1.24D+00
                    CP:  1.19D+00
 E= -2747.60086643063     Delta-E=       -0.000000026193 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086643063     IErMin= 7 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-03 0.377D-01-0.105D+00-0.245D+00-0.403D+00 0.490D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.475D-03 0.377D-01-0.105D+00-0.245D+00-0.403D+00 0.490D+00
 Coeff:      0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.78D-04 DE=-2.62D-08 OVMax= 1.63D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.99D-01  1.13D+00  1.06D+00  8.52D-01  1.36D+00
                    CP:  2.49D+00  1.44D+00
 E= -2747.60086646359     Delta-E=       -0.000000032957 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086646359     IErMin= 8 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-03 0.145D-01-0.774D-02-0.479D-01-0.456D+00-0.657D+00
 Coeff-Com:  0.867D+00 0.129D+01
 Coeff:     -0.540D-03 0.145D-01-0.774D-02-0.479D-01-0.456D+00-0.657D+00
 Coeff:      0.867D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=3.39D-04 DE=-3.30D-08 OVMax= 2.32D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.45D-07    CP:  9.99D-01  1.13D+00  1.06D+00  7.79D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00
 E= -2747.60086649464     Delta-E=       -0.000000031047 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086649464     IErMin= 9 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 7.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.211D-01 0.711D-01 0.154D+00 0.103D+00-0.633D+00
 Coeff-Com: -0.545D+00 0.562D+00 0.131D+01
 Coeff:      0.120D-03-0.211D-01 0.711D-01 0.154D+00 0.103D+00-0.633D+00
 Coeff:     -0.545D+00 0.562D+00 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.20D-06 MaxDP=4.76D-04 DE=-3.10D-08 OVMax= 2.08D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  9.99D-01  1.13D+00  1.06D+00  7.65D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2747.60086650696     Delta-E=       -0.000000012324 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086650696     IErMin=10 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 2.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.965D-02 0.250D-01 0.588D-01 0.111D+00-0.105D+00
 Coeff-Com: -0.309D+00-0.428D-01 0.428D+00 0.843D+00
 Coeff:      0.134D-03-0.965D-02 0.250D-01 0.588D-01 0.111D+00-0.105D+00
 Coeff:     -0.309D+00-0.428D-01 0.428D+00 0.843D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.21D-07 MaxDP=6.92D-05 DE=-1.23D-08 OVMax= 3.74D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  9.99D-01  1.13D+00  1.06D+00  7.48D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.17D+00
 E= -2747.60086650767     Delta-E=       -0.000000000706 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086650767     IErMin=11 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.170D-02-0.772D-02-0.158D-01 0.765D-02 0.936D-01
 Coeff-Com:  0.391D-01-0.128D+00-0.150D+00 0.214D+00 0.946D+00
 Coeff:      0.121D-04 0.170D-02-0.772D-02-0.158D-01 0.765D-02 0.936D-01
 Coeff:      0.391D-01-0.128D+00-0.150D+00 0.214D+00 0.946D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=2.21D-05 DE=-7.06D-10 OVMax= 1.21D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.76D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.45D-01  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00  1.21D+00
                    CP:  1.28D+00
 E= -2747.60086650783     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086650783     IErMin=12 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 9.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04 0.217D-02-0.671D-02-0.149D-01-0.158D-01 0.495D-01
 Coeff-Com:  0.654D-01-0.373D-01-0.126D+00-0.610D-01 0.341D+00 0.803D+00
 Coeff:     -0.178D-04 0.217D-02-0.671D-02-0.149D-01-0.158D-01 0.495D-01
 Coeff:      0.654D-01-0.373D-01-0.126D+00-0.610D-01 0.341D+00 0.803D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.20D-08 MaxDP=6.97D-06 DE=-1.62D-10 OVMax= 5.93D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.44D-01  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.22D+00
                    CP:  1.36D+00  1.36D+00
 E= -2747.60086650790     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086650790     IErMin=13 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 5.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04-0.974D-03 0.484D-02 0.990D-02-0.803D-02-0.640D-01
 Coeff-Com: -0.214D-01 0.920D-01 0.972D-01-0.168D+00-0.670D+00 0.121D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.117D-04-0.974D-03 0.484D-02 0.990D-02-0.803D-02-0.640D-01
 Coeff:     -0.214D-01 0.920D-01 0.972D-01-0.168D+00-0.670D+00 0.121D+00
 Coeff:      0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.56D-08 MaxDP=8.21D-06 DE=-7.28D-11 OVMax= 1.14D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.46D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00  1.22D+00
                    CP:  1.42D+00  1.95D+00  2.34D+00
 E= -2747.60086650796     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086650796     IErMin=14 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 3.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.310D-02 0.104D-01 0.226D-01 0.164D-01-0.897D-01
 Coeff-Com: -0.872D-01 0.812D-01 0.201D+00 0.251D-02-0.712D+00-0.971D+00
 Coeff-Com:  0.746D+00 0.178D+01
 Coeff:      0.168D-04-0.310D-02 0.104D-01 0.226D-01 0.164D-01-0.897D-01
 Coeff:     -0.872D-01 0.812D-01 0.201D+00 0.251D-02-0.712D+00-0.971D+00
 Coeff:      0.746D+00 0.178D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.46D-05 DE=-5.55D-11 OVMax= 1.99D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.19D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.46D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.21D+00
                    CP:  1.46D+00  2.75D+00  3.00D+00  2.67D+00
 E= -2747.60086650809     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 8.13D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60086650809     IErMin=15 ErrMin= 8.13D-08
 ErrMax= 8.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 2.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04-0.109D-02 0.290D-02 0.662D-02 0.122D-01-0.142D-01
 Coeff-Com: -0.360D-01-0.175D-02 0.580D-01 0.773D-01-0.601D-01-0.545D+00
 Coeff-Com: -0.320D+00 0.879D+00 0.942D+00
 Coeff:      0.133D-04-0.109D-02 0.290D-02 0.662D-02 0.122D-01-0.142D-01
 Coeff:     -0.360D-01-0.175D-02 0.580D-01 0.773D-01-0.601D-01-0.545D+00
 Coeff:     -0.320D+00 0.879D+00 0.942D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.52D-08 MaxDP=7.82D-06 DE=-1.33D-10 OVMax= 9.89D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.47D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.19D+00
                    CP:  1.44D+00  2.97D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.60086650815     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086650815     IErMin=16 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 6.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-06 0.481D-03-0.181D-02-0.381D-02-0.783D-03 0.202D-01
 Coeff-Com:  0.928D-02-0.193D-01-0.354D-01 0.225D-01 0.161D+00 0.896D-01
 Coeff-Com: -0.272D+00-0.193D+00 0.245D+00 0.979D+00
 Coeff:     -0.621D-06 0.481D-03-0.181D-02-0.381D-02-0.783D-03 0.202D-01
 Coeff:      0.928D-02-0.193D-01-0.354D-01 0.225D-01 0.161D+00 0.896D-01
 Coeff:     -0.272D+00-0.193D+00 0.245D+00 0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=5.88D-06 DE=-6.28D-11 OVMax= 2.55D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  9.99D-01  1.13D+00  1.06D+00  7.48D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.19D+00
                    CP:  1.42D+00  2.94D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.50D+00
 E= -2747.60086650810     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 5.28D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.60086650815     IErMin=17 ErrMin= 5.28D-09
 ErrMax= 5.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-14 BMatP= 7.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05 0.211D-03-0.698D-03-0.150D-02-0.123D-02 0.647D-02
 Coeff-Com:  0.480D-02-0.438D-02-0.137D-01-0.380D-04 0.460D-01 0.626D-01
 Coeff-Com: -0.450D-01-0.113D+00-0.922D-02 0.237D+00 0.832D+00
 Coeff:     -0.125D-05 0.211D-03-0.698D-03-0.150D-02-0.123D-02 0.647D-02
 Coeff:      0.480D-02-0.438D-02-0.137D-01-0.380D-04 0.460D-01 0.626D-01
 Coeff:     -0.450D-01-0.113D+00-0.922D-02 0.237D+00 0.832D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.71D-09 MaxDP=1.19D-06 DE= 4.64D-11 OVMax= 2.05D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  9.99D-01  1.13D+00  1.06D+00  7.48D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.19D+00
                    CP:  1.41D+00  2.90D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.59D+00  1.18D+00
 E= -2747.60086650813     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 4.54D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.60086650815     IErMin=18 ErrMin= 4.54D-09
 ErrMax= 4.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 6.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-07-0.523D-04 0.208D-03 0.437D-03-0.821D-04-0.240D-02
 Coeff-Com: -0.112D-02 0.289D-02 0.401D-02-0.372D-02-0.207D-01-0.806D-02
 Coeff-Com:  0.394D-01 0.192D-01-0.400D-01-0.141D+00 0.103D+00 0.105D+01
 Coeff:     -0.725D-07-0.523D-04 0.208D-03 0.437D-03-0.821D-04-0.240D-02
 Coeff:     -0.112D-02 0.289D-02 0.401D-02-0.372D-02-0.207D-01-0.806D-02
 Coeff:      0.394D-01 0.192D-01-0.400D-01-0.141D+00 0.103D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.97D-09 MaxDP=8.64D-07 DE=-2.82D-11 OVMax= 9.97D-08

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -2747.60086651     A.U. after   18 cycles
            NFock= 18  Conv=0.60D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212894621D+03 PE=-9.670510975738D+03 EE= 2.602024904444D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 15:47:36 2021, MaxMem=  4294967296 cpu:      2796.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15903412D+03


 **** Warning!!: The largest beta MO coefficient is  0.15694699D+03

 Leave Link  801 at Mon Aug  2 15:47:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 15:47:39 2021, MaxMem=  4294967296 cpu:        49.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 15:47:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 15:52:09 2021, MaxMem=  4294967296 cpu:      4307.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-03 5.86D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-05 5.50D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-07 3.43D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-09 4.31D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 3.27D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-15 3.50D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-16 1.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.86D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 16:10:45 2021, MaxMem=  4294967296 cpu:     17826.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Mon Aug  2 16:10:53 2021, MaxMem=  4294967296 cpu:       135.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 16:10:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:      3527.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.67220215D+00-3.08937763D+00-8.44308589D-01
 Polarizability= 1.70452544D+02 4.38933699D+00 1.53122141D+02
                -5.77987064D+00 2.65317947D+00 1.42942283D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001831    0.000004820   -0.000003162
      2        6           0.000004961    0.000000210    0.000009541
      3        1          -0.000000959    0.000007831   -0.000004604
      4        1           0.000001973    0.000008456   -0.000005257
      5        1          -0.000004607   -0.000000927   -0.000002353
      6        6          -0.000002360    0.000002079   -0.000000410
      7        7          -0.000004511    0.000008827   -0.000006684
      8        1           0.000008109    0.000005294    0.000001695
      9        1           0.000004846   -0.000008975   -0.000002038
     10        1          -0.000002793    0.000019255   -0.000009171
     11        8          -0.000005995    0.000003334   -0.000004292
     12        1          -0.000002768    0.000005216   -0.000000412
     13        8          -0.000005519    0.000001724    0.000002156
     14        1           0.000006975    0.000001507    0.000000234
     15        8           0.000014524   -0.000016123   -0.000016578
     16        1          -0.000007676   -0.000004510    0.000004851
     17        6          -0.000005632   -0.000003063    0.000005635
     18        6          -0.000017619    0.000007263    0.000005778
     19        6          -0.000001652   -0.000000790    0.000001389
     20        8          -0.000003763   -0.000006780    0.000002201
     21        1          -0.000000046   -0.000005507    0.000003821
     22        1          -0.000001476   -0.000003238    0.000001468
     23        1           0.000004940   -0.000004325    0.000009738
     24        7           0.000011730    0.000006179    0.000004072
     25        1           0.000003957   -0.000006614    0.000013890
     26        1          -0.000003733    0.000000118   -0.000004665
     27       29          -0.000006551   -0.000031922    0.000007959
     28       17           0.000013813    0.000010658   -0.000014802
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000031922 RMS     0.000007785
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000044410 RMS     0.000006870
 Search for a local minimum.
 Step number  12 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68701D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.44D-06 DEPred=-9.25D-07 R= 1.55D+00
 TightC=F SS=  1.41D+00  RLast= 5.88D-02 DXNew= 2.0182D+00 1.7639D-01
 Trust test= 1.55D+00 RLast= 5.88D-02 DXMaxT set to 1.20D+00
 ITU=  1  1  1 -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00019   0.00096   0.00214   0.00229   0.00283
     Eigenvalues ---    0.00288   0.00359   0.00502   0.01177   0.01426
     Eigenvalues ---    0.01942   0.02000   0.02193   0.02531   0.03026
     Eigenvalues ---    0.03483   0.03794   0.03939   0.04063   0.04516
     Eigenvalues ---    0.04563   0.04598   0.04778   0.04828   0.04879
     Eigenvalues ---    0.04895   0.05164   0.05447   0.05619   0.05774
     Eigenvalues ---    0.06042   0.06125   0.08054   0.08141   0.08399
     Eigenvalues ---    0.09737   0.11142   0.11815   0.13278   0.13402
     Eigenvalues ---    0.13746   0.14360   0.15763   0.15813   0.16057
     Eigenvalues ---    0.16113   0.17131   0.18302   0.20117   0.20662
     Eigenvalues ---    0.24985   0.25399   0.26028   0.29357   0.30431
     Eigenvalues ---    0.30922   0.33643   0.34109   0.36020   0.36086
     Eigenvalues ---    0.36146   0.36403   0.36475   0.36509   0.36840
     Eigenvalues ---    0.37114   0.37329   0.47020   0.47503   0.47718
     Eigenvalues ---    0.47807   0.49807   0.51368   0.55170   0.55253
     Eigenvalues ---    0.72458   0.81573   0.89104
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-2.05657820D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -6.86D-06 SmlDif=  1.00D-05
 RMS Error=  0.5283765632D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11884   -0.04191    0.00267   -0.07126   -0.00835
 Iteration  1 RMS(Cart)=  0.00290697 RMS(Int)=  0.00000643
 Iteration  2 RMS(Cart)=  0.00000652 RMS(Int)=  0.00000541
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000541
 ITry= 1 IFail=0 DXMaxC= 9.85D-03 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87542   0.00000   0.00000  -0.00002  -0.00002   2.87541
    R2        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
    R3        2.04979   0.00000   0.00000   0.00000   0.00000   2.04980
    R4        2.05289   0.00000  -0.00001   0.00001   0.00000   2.05289
    R5        2.85952   0.00000  -0.00001   0.00002   0.00001   2.85954
    R6        2.78183   0.00000   0.00004  -0.00003   0.00000   2.78183
    R7        2.05636  -0.00001  -0.00002   0.00002   0.00000   2.05636
    R8        2.47343   0.00000  -0.00002   0.00000  -0.00003   2.47340
    R9        2.29368  -0.00001   0.00002   0.00000   0.00001   2.29369
   R10        1.90859  -0.00001  -0.00001  -0.00001  -0.00002   1.90857
   R11        1.91304  -0.00001  -0.00002   0.00002  -0.00001   1.91303
   R12        3.81253   0.00002   0.00011  -0.00006   0.00005   3.81258
   R13        1.81964   0.00000   0.00000   0.00000   0.00000   1.81964
   R14        2.05082   0.00001  -0.00002   0.00003   0.00001   2.05082
   R15        2.30759  -0.00002  -0.00003  -0.00004  -0.00006   2.30753
   R16        3.92538  -0.00001   0.00097  -0.00028   0.00068   3.92607
   R17        2.04774   0.00000   0.00001  -0.00001   0.00000   2.04774
   R18        2.84824  -0.00001  -0.00002  -0.00001  -0.00002   2.84822
   R19        2.88653   0.00000   0.00002  -0.00005  -0.00003   2.88650
   R20        2.78160  -0.00002  -0.00006  -0.00002  -0.00008   2.78152
   R21        2.45656   0.00000   0.00002   0.00000   0.00002   2.45659
   R22        2.04994   0.00000   0.00001  -0.00001   0.00000   2.04994
   R23        2.05174   0.00000  -0.00003   0.00001  -0.00001   2.05173
   R24        1.82116   0.00000  -0.00001   0.00000  -0.00001   1.82115
   R25        1.91016   0.00000   0.00004  -0.00002   0.00003   1.91019
   R26        1.90901  -0.00001   0.00001  -0.00002  -0.00001   1.90900
   R27        3.82885  -0.00001  -0.00008  -0.00003  -0.00011   3.82874
   R28        4.30829   0.00001   0.00007   0.00011   0.00018   4.30848
    A1        1.92942   0.00000  -0.00002   0.00005   0.00003   1.92945
    A2        1.90769   0.00000   0.00001  -0.00006  -0.00005   1.90764
    A3        1.93958   0.00000   0.00004  -0.00004   0.00000   1.93957
    A4        1.89354   0.00000  -0.00002   0.00004   0.00002   1.89355
    A5        1.89576   0.00000  -0.00003   0.00003   0.00000   1.89576
    A6        1.89699   0.00000   0.00002  -0.00001   0.00001   1.89700
    A7        1.98499  -0.00001  -0.00002   0.00009   0.00007   1.98506
    A8        1.97622   0.00000   0.00002  -0.00008  -0.00006   1.97616
    A9        1.90952   0.00000  -0.00011   0.00003  -0.00007   1.90945
   A10        1.88585   0.00002   0.00012  -0.00003   0.00009   1.88595
   A11        1.82955   0.00000  -0.00007  -0.00001  -0.00008   1.82948
   A12        1.86861  -0.00001   0.00005  -0.00001   0.00004   1.86866
   A13        1.98704   0.00000  -0.00001   0.00003   0.00002   1.98706
   A14        2.14746   0.00000   0.00003  -0.00003  -0.00001   2.14745
   A15        2.14801   0.00000  -0.00002   0.00000  -0.00002   2.14800
   A16        1.90652  -0.00001   0.00004  -0.00003   0.00002   1.90654
   A17        1.91794  -0.00001  -0.00006   0.00006   0.00000   1.91794
   A18        1.96767   0.00004   0.00030   0.00017   0.00047   1.96813
   A19        1.85625   0.00000  -0.00005   0.00002  -0.00003   1.85622
   A20        1.92859  -0.00002  -0.00024  -0.00012  -0.00036   1.92823
   A21        1.88349  -0.00001  -0.00002  -0.00010  -0.00012   1.88337
   A22        1.92386   0.00000   0.00002   0.00000   0.00002   1.92388
   A23        1.98031   0.00000  -0.00023   0.00015  -0.00009   1.98022
   A24        1.88632   0.00000   0.00028  -0.00021   0.00007   1.88639
   A25        1.90967   0.00000  -0.00009   0.00011   0.00002   1.90969
   A26        1.93542   0.00000   0.00018  -0.00010   0.00008   1.93551
   A27        1.91665   0.00001  -0.00012   0.00024   0.00012   1.91677
   A28        1.86947   0.00000  -0.00017   0.00004  -0.00013   1.86934
   A29        1.94505  -0.00001  -0.00008  -0.00009  -0.00017   1.94488
   A30        2.13490   0.00000  -0.00011   0.00004  -0.00007   2.13482
   A31        2.14738   0.00000   0.00007   0.00000   0.00007   2.14745
   A32        2.00055  -0.00001   0.00003  -0.00003   0.00000   2.00055
   A33        1.92455   0.00000  -0.00004   0.00012   0.00008   1.92463
   A34        1.89119   0.00000  -0.00005   0.00004  -0.00001   1.89119
   A35        1.90398   0.00000   0.00004  -0.00003   0.00001   1.90399
   A36        1.90554   0.00000   0.00001  -0.00001   0.00000   1.90554
   A37        1.93590   0.00000   0.00002  -0.00008  -0.00006   1.93584
   A38        1.90199   0.00000   0.00001  -0.00003  -0.00002   1.90197
   A39        1.93912   0.00000  -0.00002  -0.00001  -0.00003   1.93910
   A40        1.93062   0.00000  -0.00003   0.00001  -0.00002   1.93060
   A41        1.93070  -0.00001   0.00001  -0.00010  -0.00008   1.93062
   A42        1.96173   0.00000  -0.00022   0.00025   0.00001   1.96173
   A43        1.84523   0.00001   0.00003   0.00002   0.00004   1.84528
   A44        1.86377   0.00000  -0.00029  -0.00014  -0.00043   1.86334
   A45        1.92717   0.00000   0.00051  -0.00005   0.00046   1.92764
   A46        1.57851   0.00001  -0.00007  -0.00015  -0.00018   1.57833
   A47        2.95940   0.00000   0.00021   0.00029   0.00046   2.95985
   A48        1.66091   0.00000   0.00017  -0.00015   0.00000   1.66091
   A49        1.39766  -0.00001  -0.00033   0.00005  -0.00028   1.39738
   A50        2.75496  -0.00001   0.00003  -0.00012  -0.00009   2.75487
   A51        1.66260   0.00000  -0.00026  -0.00009  -0.00035   1.66225
    D1       -1.03480   0.00000   0.00012  -0.00037  -0.00025  -1.03505
    D2        3.08677  -0.00001  -0.00004  -0.00034  -0.00039   3.08638
    D3        1.00415   0.00000  -0.00005  -0.00030  -0.00035   1.00380
    D4       -3.11789   0.00000   0.00016  -0.00041  -0.00026  -3.11814
    D5        1.00368  -0.00001  -0.00001  -0.00038  -0.00039   1.00329
    D6       -1.07894   0.00000  -0.00002  -0.00034  -0.00036  -1.07930
    D7        1.07165   0.00000   0.00010  -0.00033  -0.00024   1.07142
    D8       -1.08997  -0.00001  -0.00007  -0.00030  -0.00037  -1.09034
    D9        3.11060   0.00000  -0.00008  -0.00026  -0.00034   3.11026
   D10        0.70235   0.00000   0.00020  -0.00075  -0.00055   0.70180
   D11       -2.47754   0.00000   0.00012  -0.00073  -0.00061  -2.47815
   D12        2.91219   0.00000   0.00031  -0.00082  -0.00050   2.91168
   D13       -0.26770   0.00000   0.00023  -0.00080  -0.00056  -0.26827
   D14       -1.38266   0.00000   0.00039  -0.00084  -0.00045  -1.38311
   D15        1.72064   0.00000   0.00031  -0.00082  -0.00051   1.72013
   D16       -1.35112   0.00000  -0.00165   0.00007  -0.00158  -1.35270
   D17        0.67906  -0.00001  -0.00172   0.00012  -0.00160   0.67747
   D18        2.78079   0.00000  -0.00158   0.00014  -0.00144   2.77935
   D19        2.71712   0.00001  -0.00173   0.00004  -0.00170   2.71543
   D20       -1.53588   0.00000  -0.00180   0.00008  -0.00172  -1.53759
   D21        0.56586   0.00001  -0.00166   0.00010  -0.00156   0.56429
   D22        0.75485   0.00000  -0.00174   0.00006  -0.00167   0.75317
   D23        2.78503  -0.00001  -0.00180   0.00010  -0.00169   2.78334
   D24       -1.39642   0.00000  -0.00166   0.00013  -0.00154  -1.39796
   D25        3.08464   0.00000  -0.00010   0.00014   0.00004   3.08468
   D26       -0.01864   0.00000  -0.00002   0.00012   0.00010  -0.01854
   D27       -2.12879   0.00001   0.00286   0.00053   0.00338  -2.12541
   D28       -1.69874   0.00000  -0.00411  -0.00417  -0.00829  -1.70703
   D29        1.38732   0.00001   0.00280   0.00072   0.00352   1.39084
   D30        2.01545   0.00000   0.00276   0.00053   0.00330   2.01875
   D31        2.44550  -0.00001  -0.00420  -0.00417  -0.00837   2.43713
   D32       -0.75162   0.00001   0.00271   0.00073   0.00344  -0.74818
   D33       -0.00741   0.00001   0.00296   0.00064   0.00359  -0.00382
   D34        0.42264   0.00001  -0.00401  -0.00406  -0.00807   0.41457
   D35       -2.77449   0.00002   0.00290   0.00083   0.00374  -2.77075
   D36       -0.00568   0.00001   0.00085  -0.00007   0.00077  -0.00491
   D37       -3.11704   0.00000   0.00105  -0.00034   0.00071  -3.11633
   D38        2.88304   0.00000  -0.00055   0.00156   0.00100   2.88404
   D39       -0.18179   0.00000  -0.00180   0.00065  -0.00115  -0.18293
   D40       -1.56879   0.00001  -0.00023   0.00070   0.00047  -1.56832
   D41        2.35562   0.00000   0.00137  -0.00102   0.00035   2.35596
   D42       -0.81386   0.00000   0.00118  -0.00077   0.00041  -0.81345
   D43       -1.84547   0.00000   0.00136  -0.00087   0.00049  -1.84498
   D44        1.26825   0.00001   0.00117  -0.00062   0.00055   1.26879
   D45        0.26929   0.00000   0.00109  -0.00081   0.00028   0.26957
   D46       -2.90018   0.00000   0.00090  -0.00056   0.00034  -2.89984
   D47        1.04593   0.00000   0.00005   0.00094   0.00099   1.04692
   D48       -1.02999   0.00000   0.00013   0.00083   0.00096  -1.02903
   D49       -3.12615   0.00001   0.00010   0.00092   0.00102  -3.12513
   D50       -1.02181   0.00000  -0.00017   0.00099   0.00082  -1.02099
   D51       -3.09773   0.00000  -0.00009   0.00088   0.00078  -3.09694
   D52        1.08929   0.00000  -0.00012   0.00097   0.00084   1.09014
   D53       -3.09048   0.00000   0.00016   0.00083   0.00100  -3.08948
   D54        1.11679   0.00000   0.00024   0.00073   0.00097   1.11775
   D55       -0.97938   0.00000   0.00021   0.00082   0.00103  -0.97835
   D56       -0.36813   0.00000  -0.00343   0.00154  -0.00189  -0.37002
   D57        1.67047   0.00000  -0.00341   0.00151  -0.00190   1.66857
   D58       -2.44963   0.00000  -0.00289   0.00155  -0.00134  -2.45097
   D59        1.68636   0.00000  -0.00309   0.00125  -0.00184   1.68453
   D60       -2.55822   0.00000  -0.00307   0.00123  -0.00184  -2.56007
   D61       -0.39514   0.00000  -0.00255   0.00126  -0.00129  -0.39642
   D62       -2.50011   0.00000  -0.00339   0.00152  -0.00187  -2.50198
   D63       -0.46151   0.00000  -0.00336   0.00149  -0.00187  -0.46338
   D64        1.70158   0.00001  -0.00285   0.00153  -0.00131   1.70026
   D65        0.01689   0.00000   0.00024  -0.00024   0.00000   0.01689
   D66       -3.09660   0.00000   0.00044  -0.00049  -0.00006  -3.09666
   D67       -0.11170   0.00001   0.00943   0.00373   0.01316  -0.09853
   D68        0.32532   0.00000   0.00237  -0.00106   0.00131   0.32662
   D69        3.08544  -0.00001   0.00252  -0.00117   0.00135   3.08679
   D70       -2.23182   0.00001   0.00981   0.00366   0.01347  -2.21835
   D71       -1.79481   0.00000   0.00274  -0.00113   0.00161  -1.79320
   D72        0.96531   0.00000   0.00289  -0.00124   0.00165   0.96697
   D73        2.05335   0.00000   0.00967   0.00374   0.01342   2.06677
   D74        2.49036   0.00000   0.00261  -0.00104   0.00156   2.49192
   D75       -1.03270  -0.00001   0.00276  -0.00115   0.00160  -1.03110
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.009846     0.001800     NO 
 RMS     Displacement     0.002911     0.001200     NO 
 Predicted change in Energy=-1.854624D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.985314    1.279999    2.338098
      2          6           0       -2.289323    1.002276    1.013813
      3          1           0       -3.971460    0.831821    2.350713
      4          1           0       -3.092636    2.351426    2.468923
      5          1           0       -2.413240    0.883058    3.171947
      6          6           0       -2.116192   -0.470763    0.713881
      7          7           0       -0.971110    1.648272    0.904116
      8          1           0       -2.900264    1.382618    0.197587
      9          1           0       -1.097255    2.629156    0.699193
     10          1           0       -0.490036    1.602491    1.793662
     11          8           0       -3.151176   -1.202520    1.040190
     12          1           0       -3.006140   -2.118609    0.781444
     13          8           0       -1.125074   -0.925570    0.180899
     14          1           0        3.472908   -1.023929   -1.170125
     15          8           0        1.651979    0.396771    0.959325
     16          1           0        2.673204   -3.053411    0.015647
     17          6           0        2.467259   -1.052034   -0.763126
     18          6           0        2.496027   -0.409060    0.599757
     19          6           0        2.009168   -2.504090   -0.641258
     20          8           0        3.468502   -0.806204    1.365583
     21          1           0        2.035616   -2.969527   -1.620760
     22          1           0        3.415527   -0.394504    2.235319
     23          1           0        2.050235    0.408894   -2.151588
     24          7           0        1.542391   -0.264192   -1.594071
     25          1           0        1.062020   -0.859487   -2.253895
     26          1           0        0.997513   -2.559915   -0.251074
     27         29           0        0.209139    0.783104   -0.484739
     28         17           0       -0.775057    1.816440   -2.262868
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521600   0.000000
     3  H    1.083285   2.155445   0.000000
     4  H    1.084706   2.140762   1.759404   0.000000
     5  H    1.086340   2.164974   1.762129   1.764064   0.000000
     6  C    2.541382   1.513201   2.796062   3.463866   2.821907
     7  N    2.499789   1.472083   3.429480   2.728354   2.794342
     8  H    2.144656   1.088179   2.467141   2.476805   3.055089
     9  H    2.840950   2.041262   3.770807   2.681534   3.300785
    10  H    2.574262   2.050819   3.608955   2.791131   2.473048
    11  O    2.806239   2.367406   2.555167   3.830827   3.072226
    12  H    3.738201   3.210568   3.478432   4.778732   3.882788
    13  O    3.602574   2.401210   3.987284   4.454779   3.725168
    14  H    7.702230   6.486786   8.441488   8.230557   7.558897
    15  O    4.917885   3.987915   5.809328   5.348919   4.653835
    16  H    7.496069   6.486263   8.043576   8.275007   7.164491
    17  C    6.692274   5.477479   7.396081   7.276133   6.561147
    18  C    5.993318   5.006285   6.814252   6.507474   5.690926
    19  C    6.938353   5.788858   7.473159   7.699199   6.750629
    20  O    6.851990   6.045402   7.681578   7.364545   6.380552
    21  H    7.677289   6.435937   8.142961   8.446124   7.589781
    22  H    6.617045   5.999031   7.488976   7.067594   6.040195
    23  H    6.802416   5.404038   7.530631   7.181343   6.963294
    24  N    6.192462   4.804896   6.867686   6.695734   6.299057
    25  H    6.484189   5.037417   7.028432   7.062304   6.674852
    26  H    6.108327   5.009234   6.554682   6.946148   5.933327
    27  Cu   4.291835   2.921645   5.051690   4.699519   4.500913
    28  Cl   5.132435   3.700338   5.698385   5.295964   5.752570
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.416136   0.000000
     8  H    2.077583   2.071567   0.000000
     9  H    3.263119   1.009970   2.248624   0.000000
    10  H    2.847577   1.012334   2.899138   1.618832   0.000000
    11  O    1.308869   3.591409   2.730545   4.360804   3.939222
    12  H    1.874025   4.283199   3.551154   5.117801   4.604558
    13  O    1.213769   2.677949   2.911926   3.592420   3.065186
    14  H    5.923977   5.585019   6.948340   6.142131   5.602413
    15  O    3.874529   2.906872   4.719646   3.550986   2.595786
    16  H    5.485974   6.014668   7.125658   6.853843   5.902952
    17  C    4.850510   4.679074   5.971667   5.328724   4.725384
    18  C    4.614044   4.043055   5.700159   4.706626   3.793193
    19  C    4.794727   5.339696   6.317649   6.147917   5.388772
    20  O    5.632587   5.093875   6.834935   5.752557   4.653502
    21  H    5.378836   6.061309   6.827186   6.822193   6.240235
    22  H    5.737639   5.018727   6.870206   5.645122   4.408681
    23  H    5.132624   4.472350   5.565448   4.791995   4.841761
    24  N    4.330651   4.026928   5.065492   4.538530   4.369439
    25  H    4.365757   4.516139   5.170735   5.055079   4.985271
    26  H    3.871802   4.787357   5.562152   5.676048   4.870253
    27  Cu   2.901041   2.017530   3.239348   2.552699   2.520189
    28  Cl   3.986349   3.177500   3.280023   3.088386   4.072155
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962914   0.000000
    13  O    2.218146   2.307035   0.000000
    14  H    6.985404   6.854561   4.793368   0.000000
    15  O    5.063059   5.296872   3.172784   3.141453   0.000000
    16  H    6.196683   5.806483   4.356826   2.482817   3.719837
    17  C    5.902661   5.786310   3.716454   1.085250   2.393858
    18  C    5.719656   5.764496   3.681657   2.113018   1.221094
    19  C    5.581263   5.227427   3.604322   2.147816   3.332333
    20  O    6.639509   6.632090   4.745383   2.545042   2.216292
    21  H    6.091451   5.649243   4.172972   2.460534   4.258636
    22  H    6.723303   6.806181   5.011958   3.463599   2.316113
    23  H    6.311797   6.368507   4.159793   2.245050   3.136325
    24  N    5.463456   5.456287   3.271590   2.117505   2.639832
    25  H    5.359075   5.229589   3.273525   2.648391   3.500145
    26  H    4.552087   4.158134   2.713496   3.054748   3.261194
    27  Cu   4.190445   4.512337   2.267767   3.793061   2.077586
    28  Cl   5.066582   5.452539   3.689597   5.225609   4.276505
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157409   0.000000
    18  C    2.713884   1.507214   0.000000
    19  C    1.083615   1.527471   2.483204   0.000000
    20  O    2.739483   2.365232   1.299969   3.006641   0.000000
    21  H    1.758233   2.144442   3.420331   1.084784   3.956182
    22  H    3.542284   3.212823   1.876367   3.834436   0.963714
    23  H    4.131895   2.058166   2.904769   3.281503   3.982266
    24  N    3.413162   1.471919   2.396516   2.478483   3.572567
    25  H    3.544014   2.057708   3.225305   2.490463   4.346794
    26  H    1.767093   2.167039   2.756018   1.085728   3.434366
    27  Cu   4.587031   2.923070   2.797721   3.751033   4.071000
    28  Cl   6.387298   4.581482   4.883387   5.389666   6.168607
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.837793   0.000000
    23  H    3.419900   4.664164   0.000000
    24  N    2.750058   4.264956   1.010830   0.000000
    25  H    2.408530   5.090014   1.611156   1.010197   0.000000
    26  H    1.766771   4.088759   3.678859   2.714936   2.628100
    27  Cu   4.325367   4.366509   2.511584   2.026081   2.560356
    28  Cl   5.587276   6.533219   3.158456   3.185417   3.245846
                   26         27         28
    26  H    0.000000
    27  Cu   3.442660   0.000000
    28  Cl   5.132426   2.279949   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.97D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.573902   -1.372572   -1.003049
      2          6           0        2.582441   -0.426557   -0.341743
      3          1           0        4.358613   -1.647236   -0.308575
      4          1           0        4.026701   -0.878454   -1.855931
      5          1           0        3.081830   -2.278228   -1.346251
      6          6           0        1.912689   -1.006386    0.885045
      7          7           0        1.529741    0.043711   -1.257001
      8          1           0        3.109103    0.454723    0.018959
      9          1           0        1.907038    0.763999   -1.856060
     10          1           0        1.240602   -0.711256   -1.866298
     11          8           0        2.717389   -1.700534    1.649082
     12          1           0        2.251976   -2.001019    2.436676
     13          8           0        0.746165   -0.810352    1.157124
     14          1           0       -3.832650    0.305477    0.282050
     15          8           0       -1.286712   -0.675431   -1.275111
     16          1           0       -3.476280   -1.826893    1.502859
     17          6           0       -2.824633   -0.058647    0.452585
     18          6           0       -2.389611   -0.822149   -0.771962
     19          6           0       -2.817484   -0.982699    1.668827
     20          8           0       -3.268195   -1.666927   -1.224022
     21          1           0       -3.175075   -0.435285    2.534403
     22          1           0       -2.923672   -2.154238   -1.980709
     23          1           0       -2.260076    1.906382    0.215978
     24          7           0       -1.883757    1.060565    0.621879
     25          1           0       -1.746365    1.264654    1.601659
     26          1           0       -1.815612   -1.348617    1.871709
     27         29           0       -0.105106    0.717986   -0.285890
     28         17           0        0.781592    2.757323    0.217140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6657320      0.3769503      0.3164578
 Leave Link  202 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.6596347832 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2148
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    290.098 Ang**2
 GePol: Cavity volume                                =    303.794 Ang**3
 Leave Link  301 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 16:14:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000043    0.000221   -0.000306 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Mon Aug  2 16:14:35 2021, MaxMem=  4294967296 cpu:        10.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13841712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    121.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.85D-15 for   1668    910.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2135.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.81D-09 for   1686   1665.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.44D-15 for    826.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.24D-15 for   1885    158.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    471.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.45D-16 for   1589    136.
 E= -2747.60084534451    
 DIIS: error= 2.10D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60084534451     IErMin= 1 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=1.42D-02              OVMax= 6.65D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.40D-04    CP:  9.99D-01
 E= -2747.60086589208     Delta-E=       -0.000020547572 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086589208     IErMin= 2 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-01 0.105D+01
 Coeff:     -0.548D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=6.25D-03 DE=-2.05D-05 OVMax= 2.21D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  9.99D-01  1.09D+00
 E= -2747.60086664435     Delta-E=       -0.000000752275 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086664435     IErMin= 3 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-01 0.457D+00 0.578D+00
 Coeff:     -0.347D-01 0.457D+00 0.578D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.39D-03 DE=-7.52D-07 OVMax= 1.77D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.61D-06    CP:  9.99D-01  1.10D+00  7.77D-01
 E= -2747.60086683779     Delta-E=       -0.000000193431 Rises=F Damp=F
 DIIS: error= 6.28D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086683779     IErMin= 4 ErrMin= 6.28D-06
 ErrMax= 6.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-03-0.101D+00 0.242D+00 0.858D+00
 Coeff:      0.436D-03-0.101D+00 0.242D+00 0.858D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=6.55D-04 DE=-1.93D-07 OVMax= 6.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.99D-01  1.11D+00  9.32D-01  9.44D-01
 E= -2747.60086688919     Delta-E=       -0.000000051401 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086688919     IErMin= 5 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-02-0.572D-01 0.798D-01 0.351D+00 0.625D+00
 Coeff:      0.130D-02-0.572D-01 0.798D-01 0.351D+00 0.625D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.31D-07 MaxDP=1.01D-04 DE=-5.14D-08 OVMax= 3.29D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.69D-07    CP:  9.99D-01  1.11D+00  9.20D-01  1.00D+00  8.70D-01
 E= -2747.60086689937     Delta-E=       -0.000000010184 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086689937     IErMin= 6 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 1.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.886D-04 0.255D-01-0.744D-01-0.246D+00 0.111D+00 0.118D+01
 Coeff:      0.886D-04 0.255D-01-0.744D-01-0.246D+00 0.111D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.45D-04 DE=-1.02D-08 OVMax= 6.66D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.99D-01  1.11D+00  9.49D-01  9.42D-01  1.24D+00
                    CP:  1.13D+00
 E= -2747.60086691474     Delta-E=       -0.000000015373 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086691474     IErMin= 7 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 7.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.589D-03 0.422D-01-0.792D-01-0.303D+00-0.260D+00 0.635D+00
 Coeff-Com:  0.965D+00
 Coeff:     -0.589D-03 0.422D-01-0.792D-01-0.303D+00-0.260D+00 0.635D+00
 Coeff:      0.965D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-06 MaxDP=2.37D-04 DE=-1.54D-08 OVMax= 6.94D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.63D-07    CP:  9.99D-01  1.11D+00  9.38D-01  9.87D-01  1.48D+00
                    CP:  2.00D+00  9.38D-01
 E= -2747.60086692789     Delta-E=       -0.000000013144 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086692789     IErMin= 8 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-03-0.188D-02 0.369D-01 0.987D-01-0.311D+00-0.103D+01
 Coeff-Com:  0.597D+00 0.161D+01
 Coeff:     -0.534D-03-0.188D-02 0.369D-01 0.987D-01-0.311D+00-0.103D+01
 Coeff:      0.597D+00 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=3.62D-04 DE=-1.31D-08 OVMax= 1.39D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.28D-07    CP:  9.99D-01  1.11D+00  9.55D-01  8.97D-01  2.03D+00
                    CP:  2.67D+00  2.11D+00  2.45D+00
 E= -2747.60086694557     Delta-E=       -0.000000017686 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086694557     IErMin= 9 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 3.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03-0.300D-01 0.662D-01 0.240D+00 0.612D-01-0.830D+00
 Coeff-Com: -0.412D+00 0.588D+00 0.132D+01
 Coeff:      0.212D-03-0.300D-01 0.662D-01 0.240D+00 0.612D-01-0.830D+00
 Coeff:     -0.412D+00 0.588D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.35D-04 DE=-1.77D-08 OVMax= 1.21D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.45D-07    CP:  9.99D-01  1.12D+00  9.63D-01  8.49D-01  2.36D+00
                    CP:  3.00D+00  2.93D+00  3.00D+00  1.42D+00
 E= -2747.60086695223     Delta-E=       -0.000000006654 Rises=F Damp=F
 DIIS: error= 4.56D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086695223     IErMin=10 ErrMin= 4.56D-07
 ErrMax= 4.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.984D-02 0.135D-01 0.579D-01 0.873D-01-0.511D-01
 Coeff-Com: -0.266D+00-0.147D+00 0.420D+00 0.894D+00
 Coeff:      0.195D-03-0.984D-02 0.135D-01 0.579D-01 0.873D-01-0.511D-01
 Coeff:     -0.266D+00-0.147D+00 0.420D+00 0.894D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=7.29D-05 DE=-6.65D-09 OVMax= 3.29D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  9.99D-01  1.12D+00  9.68D-01  8.38D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00  1.45D+00
 E= -2747.60086695269     Delta-E=       -0.000000000460 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086695269     IErMin=11 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-05 0.255D-02-0.699D-02-0.238D-01 0.533D-02 0.106D+00
 Coeff-Com:  0.155D-01-0.103D+00-0.124D+00 0.151D+00 0.977D+00
 Coeff:      0.455D-05 0.255D-02-0.699D-02-0.238D-01 0.533D-02 0.106D+00
 Coeff:      0.155D-01-0.103D+00-0.124D+00 0.151D+00 0.977D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=2.98D-05 DE=-4.60D-10 OVMax= 8.82D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  9.99D-01  1.12D+00  9.67D-01  8.39D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.73D+00  1.56D+00
                    CP:  1.08D+00
 E= -2747.60086695275     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086695275     IErMin=12 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 4.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-04 0.262D-02-0.467D-02-0.181D-01-0.141D-01 0.414D-01
 Coeff-Com:  0.561D-01-0.682D-02-0.117D+00-0.117D+00 0.325D+00 0.852D+00
 Coeff:     -0.344D-04 0.262D-02-0.467D-02-0.181D-01-0.141D-01 0.414D-01
 Coeff:      0.561D-01-0.682D-02-0.117D+00-0.117D+00 0.325D+00 0.852D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=4.31D-06 DE=-5.82D-11 OVMax= 4.33D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.83D-08    CP:  9.99D-01  1.12D+00  9.68D-01  8.39D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.59D+00
                    CP:  1.10D+00  1.47D+00
 E= -2747.60086695282     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086695282     IErMin=13 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.323D-02 0.837D-02 0.290D-01-0.318D-02-0.123D+00
 Coeff-Com: -0.272D-01 0.114D+00 0.157D+00-0.141D+00-0.113D+01-0.190D+00
 Coeff-Com:  0.231D+01
 Coeff:      0.135D-05-0.323D-02 0.837D-02 0.290D-01-0.318D-02-0.123D+00
 Coeff:     -0.272D-01 0.114D+00 0.157D+00-0.141D+00-0.113D+01-0.190D+00
 Coeff:      0.231D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=9.14D-06 DE=-7.46D-11 OVMax= 1.11D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.79D-08    CP:  9.99D-01  1.12D+00  9.68D-01  8.44D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.60D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00
 E= -2747.60086695285     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086695285     IErMin=14 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-12 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.403D-02 0.870D-02 0.317D-01 0.949D-02-0.106D+00
 Coeff-Com: -0.630D-01 0.734D-01 0.189D+00 0.103D-01-0.955D+00-0.789D+00
 Coeff-Com:  0.145D+01 0.115D+01
 Coeff:      0.278D-04-0.403D-02 0.870D-02 0.317D-01 0.949D-02-0.106D+00
 Coeff:     -0.630D-01 0.734D-01 0.189D+00 0.103D-01-0.955D+00-0.789D+00
 Coeff:      0.145D+01 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=1.82D-05 DE=-3.27D-11 OVMax= 1.04D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.54D-08    CP:  9.99D-01  1.12D+00  9.68D-01  8.48D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.62D+00
                    CP:  9.80D-01  3.00D+00  3.00D+00  2.23D+00
 E= -2747.60086695295     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 3.94D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60086695295     IErMin=15 ErrMin= 3.94D-08
 ErrMax= 3.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 9.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.565D-03 0.561D-03 0.268D-02 0.680D-02 0.344D-02
 Coeff-Com: -0.195D-01-0.180D-01 0.272D-01 0.719D-01 0.187D-01-0.318D+00
 Coeff-Com: -0.284D+00 0.564D+00 0.945D+00
 Coeff:      0.132D-04-0.565D-03 0.561D-03 0.268D-02 0.680D-02 0.344D-02
 Coeff:     -0.195D-01-0.180D-01 0.272D-01 0.719D-01 0.187D-01-0.318D+00
 Coeff:     -0.284D+00 0.564D+00 0.945D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.24D-08 MaxDP=1.00D-05 DE=-9.91D-11 OVMax= 5.20D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  9.99D-01  1.12D+00  9.68D-01  8.51D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.62D+00
                    CP:  9.28D-01  3.00D+00  3.00D+00  2.96D+00  1.48D+00
 E= -2747.60086695296     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 9.37D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086695296     IErMin=16 ErrMin= 9.37D-09
 ErrMax= 9.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05 0.605D-03-0.150D-02-0.525D-02 0.502D-03 0.214D-01
 Coeff-Com:  0.632D-02-0.210D-01-0.264D-01 0.208D-01 0.184D+00 0.510D-01
 Coeff-Com: -0.353D+00-0.467D-01 0.279D+00 0.890D+00
 Coeff:     -0.147D-05 0.605D-03-0.150D-02-0.525D-02 0.502D-03 0.214D-01
 Coeff:      0.632D-02-0.210D-01-0.264D-01 0.208D-01 0.184D+00 0.510D-01
 Coeff:     -0.353D+00-0.467D-01 0.279D+00 0.890D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=3.00D-06 DE=-1.18D-11 OVMax= 1.00D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  9.99D-01  1.12D+00  9.68D-01  8.51D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.61D+00
                    CP:  9.16D-01  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.17D+00
 E= -2747.60086695298     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60086695298     IErMin=17 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 2.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.218D-03-0.468D-03-0.168D-02-0.541D-03 0.560D-02
 Coeff-Com:  0.327D-02-0.391D-02-0.953D-02-0.668D-03 0.481D-01 0.417D-01
 Coeff-Com: -0.712D-01-0.612D-01-0.742D-02 0.239D+00 0.819D+00
 Coeff:     -0.161D-05 0.218D-03-0.468D-03-0.168D-02-0.541D-03 0.560D-02
 Coeff:      0.327D-02-0.391D-02-0.953D-02-0.668D-03 0.481D-01 0.417D-01
 Coeff:     -0.712D-01-0.612D-01-0.742D-02 0.239D+00 0.819D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.52D-09 MaxDP=6.21D-07 DE=-1.18D-11 OVMax= 1.37D-07

 Error on total polarization charges =  0.01408
 SCF Done:  E(UBHandHLYP) =  -2747.60086695     A.U. after   17 cycles
            NFock= 17  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739213113229D+03 PE=-9.670484357419D+03 EE= 2.602010742454D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 16:17:11 2021, MaxMem=  4294967296 cpu:      2473.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16035509D+03


 **** Warning!!: The largest beta MO coefficient is  0.15820689D+03

 Leave Link  801 at Mon Aug  2 16:17:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 16:17:12 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 16:17:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 16:21:43 2021, MaxMem=  4294967296 cpu:      4314.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.98D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-03 5.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.42D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-09 4.32D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-11 3.28D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-15 3.18D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.83D-16 2.78D-09.
      3 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.37D-16 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 16:40:16 2021, MaxMem=  4294967296 cpu:     17805.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Aug  2 16:40:24 2021, MaxMem=  4294967296 cpu:       135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 16:40:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 16:44:05 2021, MaxMem=  4294967296 cpu:      3539.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.66667581D+00-3.09231825D+00-8.46185430D-01
 Polarizability= 1.70419636D+02 4.37093139D+00 1.53202777D+02
                -5.79692959D+00 2.64477245D+00 1.42893918D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000648    0.000005639   -0.000003693
      2        6           0.000001467    0.000004192   -0.000001844
      3        1          -0.000001076    0.000006394   -0.000004948
      4        1           0.000000229    0.000005316   -0.000003806
      5        1          -0.000003681    0.000003401   -0.000003586
      6        6          -0.000001337    0.000004507   -0.000002789
      7        7           0.000000912    0.000002634   -0.000000679
      8        1           0.000003972    0.000004367   -0.000002827
      9        1           0.000002845   -0.000001376   -0.000001077
     10        1           0.000002904    0.000002284   -0.000002761
     11        8          -0.000002889    0.000004549   -0.000003946
     12        1          -0.000003641    0.000004571   -0.000002018
     13        8          -0.000003386    0.000000851   -0.000002122
     14        1           0.000004786    0.000000711    0.000002257
     15        8           0.000003645   -0.000002078   -0.000001684
     16        1          -0.000004789   -0.000003940    0.000003992
     17        6           0.000000056   -0.000005219    0.000001331
     18        6          -0.000005797   -0.000002867    0.000006119
     19        6          -0.000000406   -0.000002439    0.000003093
     20        8          -0.000002658   -0.000004541    0.000004793
     21        1          -0.000000637   -0.000005742    0.000003188
     22        1          -0.000002338   -0.000004374    0.000003627
     23        1           0.000001618   -0.000009096    0.000004403
     24        7           0.000002361   -0.000001964    0.000005363
     25        1           0.000003182   -0.000001259    0.000005642
     26        1          -0.000002162   -0.000000587   -0.000000527
     27       29           0.000000094   -0.000005036   -0.000000408
     28       17           0.000007372    0.000001101   -0.000005095
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009096 RMS     0.000003598
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000016793 RMS     0.000002560
 Search for a local minimum.
 Step number  13 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25598D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.45D-07 DEPred=-1.85D-07 R= 2.40D+00
 Trust test= 2.40D+00 RLast= 2.99D-02 DXMaxT set to 1.20D+00
 ITU=  0  1  1  1 -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00019   0.00103   0.00211   0.00233   0.00282
     Eigenvalues ---    0.00288   0.00361   0.00503   0.01176   0.01434
     Eigenvalues ---    0.01940   0.02004   0.02195   0.02535   0.03028
     Eigenvalues ---    0.03480   0.03797   0.03937   0.04060   0.04518
     Eigenvalues ---    0.04563   0.04598   0.04778   0.04829   0.04878
     Eigenvalues ---    0.04897   0.05174   0.05448   0.05622   0.05774
     Eigenvalues ---    0.06041   0.06126   0.08053   0.08147   0.08396
     Eigenvalues ---    0.09738   0.11150   0.11808   0.13278   0.13403
     Eigenvalues ---    0.13755   0.14353   0.15766   0.15812   0.16055
     Eigenvalues ---    0.16115   0.17130   0.18286   0.20115   0.20663
     Eigenvalues ---    0.24977   0.25403   0.26027   0.29363   0.30422
     Eigenvalues ---    0.30924   0.33647   0.34105   0.36021   0.36081
     Eigenvalues ---    0.36143   0.36403   0.36476   0.36510   0.36835
     Eigenvalues ---    0.37114   0.37327   0.47015   0.47513   0.47721
     Eigenvalues ---    0.47813   0.49798   0.51369   0.55170   0.55257
     Eigenvalues ---    0.72310   0.81585   0.89094
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-3.08144825D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.07D-05 SmlDif=  1.00D-05
 RMS Error=  0.2223896522D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.39920   -0.77135    0.40018   -0.02155   -0.00648
 Iteration  1 RMS(Cart)=  0.00219520 RMS(Int)=  0.00000163
 Iteration  2 RMS(Cart)=  0.00000232 RMS(Int)=  0.00000091
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000091
 ITry= 1 IFail=0 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87541   0.00000  -0.00001   0.00001   0.00001   2.87542
    R2        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
    R3        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
    R4        2.05289   0.00000  -0.00001   0.00001   0.00000   2.05288
    R5        2.85954   0.00000   0.00001   0.00001   0.00001   2.85955
    R6        2.78183   0.00000   0.00000  -0.00002  -0.00002   2.78181
    R7        2.05636   0.00000   0.00000  -0.00001  -0.00001   2.05635
    R8        2.47340   0.00000   0.00001   0.00001   0.00002   2.47342
    R9        2.29369   0.00000  -0.00001   0.00000  -0.00001   2.29368
   R10        1.90857   0.00000  -0.00001   0.00000  -0.00001   1.90856
   R11        1.91303   0.00000   0.00000  -0.00001  -0.00001   1.91303
   R12        3.81258   0.00000   0.00003  -0.00003  -0.00001   3.81257
   R13        1.81964   0.00000   0.00000   0.00000   0.00000   1.81964
   R14        2.05082   0.00000   0.00002   0.00000   0.00002   2.05084
   R15        2.30753   0.00000  -0.00001   0.00000  -0.00001   2.30752
   R16        3.92607   0.00000  -0.00027  -0.00016  -0.00043   3.92564
   R17        2.04774   0.00000  -0.00001   0.00000  -0.00001   2.04773
   R18        2.84822   0.00000   0.00002   0.00001   0.00003   2.84825
   R19        2.88650   0.00000  -0.00002  -0.00001  -0.00004   2.88647
   R20        2.78152   0.00000   0.00003   0.00000   0.00003   2.78155
   R21        2.45659   0.00000   0.00001  -0.00001   0.00000   2.45659
   R22        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R23        2.05173   0.00000   0.00001   0.00000   0.00001   2.05174
   R24        1.82115   0.00000   0.00000   0.00000   0.00000   1.82115
   R25        1.91019  -0.00001  -0.00003  -0.00001  -0.00004   1.91015
   R26        1.90900   0.00000   0.00000   0.00000  -0.00001   1.90899
   R27        3.82874   0.00000   0.00005  -0.00002   0.00003   3.82876
   R28        4.30848   0.00000   0.00003   0.00006   0.00009   4.30857
    A1        1.92945   0.00000  -0.00002   0.00002   0.00001   1.92946
    A2        1.90764   0.00000  -0.00001   0.00001  -0.00001   1.90763
    A3        1.93957   0.00000   0.00005  -0.00003   0.00001   1.93959
    A4        1.89355   0.00000   0.00000   0.00000   0.00000   1.89355
    A5        1.89576   0.00000  -0.00001   0.00000  -0.00001   1.89575
    A6        1.89700   0.00000   0.00000   0.00000   0.00000   1.89700
    A7        1.98506   0.00000   0.00005  -0.00004   0.00000   1.98507
    A8        1.97616   0.00000   0.00004  -0.00005  -0.00001   1.97616
    A9        1.90945   0.00000  -0.00004   0.00003  -0.00001   1.90944
   A10        1.88595   0.00001  -0.00001   0.00004   0.00003   1.88598
   A11        1.82948   0.00000  -0.00001   0.00001   0.00000   1.82948
   A12        1.86866   0.00000  -0.00004   0.00002  -0.00002   1.86863
   A13        1.98706   0.00000   0.00000  -0.00005  -0.00005   1.98701
   A14        2.14745   0.00000  -0.00001   0.00006   0.00005   2.14750
   A15        2.14800   0.00000   0.00000   0.00000   0.00000   2.14800
   A16        1.90654  -0.00001  -0.00002   0.00002  -0.00001   1.90653
   A17        1.91794   0.00000   0.00004   0.00000   0.00004   1.91798
   A18        1.96813   0.00002  -0.00002   0.00007   0.00005   1.96819
   A19        1.85622   0.00000  -0.00002   0.00000  -0.00001   1.85621
   A20        1.92823   0.00000   0.00000   0.00000   0.00000   1.92822
   A21        1.88337  -0.00001   0.00002  -0.00010  -0.00008   1.88329
   A22        1.92388   0.00000  -0.00001   0.00001   0.00000   1.92388
   A23        1.98022   0.00000   0.00013   0.00009   0.00022   1.98044
   A24        1.88639   0.00000  -0.00019  -0.00005  -0.00024   1.88615
   A25        1.90969   0.00000   0.00001   0.00000   0.00000   1.90969
   A26        1.93551   0.00000  -0.00013  -0.00005  -0.00018   1.93533
   A27        1.91677   0.00000   0.00012   0.00006   0.00017   1.91695
   A28        1.86934   0.00000   0.00012   0.00003   0.00016   1.86950
   A29        1.94488   0.00000   0.00007   0.00001   0.00008   1.94496
   A30        2.13482   0.00000   0.00010   0.00001   0.00011   2.13494
   A31        2.14745   0.00000  -0.00003   0.00000  -0.00003   2.14742
   A32        2.00055   0.00000  -0.00006  -0.00001  -0.00007   2.00048
   A33        1.92463   0.00000   0.00003   0.00002   0.00005   1.92468
   A34        1.89119   0.00000   0.00001   0.00003   0.00004   1.89123
   A35        1.90399   0.00000  -0.00004  -0.00003  -0.00007   1.90393
   A36        1.90554   0.00000   0.00003   0.00001   0.00004   1.90557
   A37        1.93584   0.00000  -0.00002   0.00000  -0.00002   1.93582
   A38        1.90197   0.00000  -0.00001  -0.00003  -0.00004   1.90193
   A39        1.93910   0.00000   0.00001   0.00001   0.00001   1.93911
   A40        1.93060   0.00000   0.00002   0.00003   0.00005   1.93065
   A41        1.93062   0.00000   0.00001  -0.00001   0.00000   1.93062
   A42        1.96173   0.00000   0.00025   0.00014   0.00040   1.96213
   A43        1.84528   0.00000  -0.00001  -0.00003  -0.00004   1.84523
   A44        1.86334   0.00000   0.00002  -0.00013  -0.00011   1.86324
   A45        1.92764   0.00000  -0.00031  -0.00001  -0.00033   1.92731
   A46        1.57833   0.00000   0.00001  -0.00017  -0.00017   1.57816
   A47        2.95985   0.00000   0.00003   0.00008   0.00012   2.95998
   A48        1.66091   0.00000   0.00003   0.00002   0.00005   1.66096
   A49        1.39738   0.00000   0.00012   0.00004   0.00015   1.39753
   A50        2.75487   0.00000  -0.00006   0.00025   0.00019   2.75507
   A51        1.66225   0.00000  -0.00008  -0.00008  -0.00016   1.66209
    D1       -1.03505   0.00000  -0.00025   0.00005  -0.00020  -1.03525
    D2        3.08638   0.00000  -0.00030   0.00007  -0.00024   3.08614
    D3        1.00380   0.00000  -0.00025   0.00006  -0.00020   1.00360
    D4       -3.11814   0.00000  -0.00022   0.00003  -0.00019  -3.11834
    D5        1.00329   0.00000  -0.00028   0.00005  -0.00023   1.00305
    D6       -1.07930   0.00000  -0.00023   0.00004  -0.00019  -1.07949
    D7        1.07142   0.00000  -0.00024   0.00005  -0.00019   1.07122
    D8       -1.09034   0.00000  -0.00030   0.00006  -0.00023  -1.09057
    D9        3.11026   0.00000  -0.00025   0.00005  -0.00020   3.11007
   D10        0.70180   0.00000  -0.00025   0.00043   0.00018   0.70198
   D11       -2.47815   0.00000  -0.00026   0.00044   0.00018  -2.47798
   D12        2.91168   0.00000  -0.00017   0.00036   0.00020   2.91188
   D13       -0.26827   0.00000  -0.00018   0.00037   0.00020  -0.26807
   D14       -1.38311   0.00000  -0.00022   0.00041   0.00019  -1.38292
   D15        1.72013   0.00000  -0.00023   0.00042   0.00019   1.72032
   D16       -1.35270   0.00000   0.00025  -0.00043  -0.00018  -1.35288
   D17        0.67747   0.00000   0.00024  -0.00042  -0.00017   0.67729
   D18        2.77935   0.00000   0.00028  -0.00049  -0.00021   2.77914
   D19        2.71543   0.00000   0.00017  -0.00037  -0.00020   2.71522
   D20       -1.53759   0.00000   0.00016  -0.00036  -0.00020  -1.53779
   D21        0.56429   0.00000   0.00020  -0.00044  -0.00023   0.56406
   D22        0.75317   0.00000   0.00020  -0.00042  -0.00021   0.75296
   D23        2.78334   0.00000   0.00019  -0.00040  -0.00021   2.78313
   D24       -1.39796   0.00000   0.00024  -0.00048  -0.00024  -1.39820
   D25        3.08468   0.00000   0.00001   0.00002   0.00003   3.08471
   D26       -0.01854   0.00000   0.00002   0.00001   0.00003  -0.01851
   D27       -2.12541   0.00000  -0.00004  -0.00010  -0.00014  -2.12556
   D28       -1.70703   0.00000   0.00110  -0.00295  -0.00184  -1.70887
   D29        1.39084   0.00000   0.00001  -0.00032  -0.00031   1.39053
   D30        2.01875   0.00000   0.00000  -0.00017  -0.00017   2.01858
   D31        2.43713   0.00000   0.00115  -0.00302  -0.00187   2.43526
   D32       -0.74818   0.00000   0.00005  -0.00039  -0.00034  -0.74852
   D33       -0.00382   0.00000   0.00001  -0.00012  -0.00011  -0.00393
   D34        0.41457   0.00000   0.00115  -0.00297  -0.00181   0.41275
   D35       -2.77075   0.00000   0.00006  -0.00034  -0.00028  -2.77103
   D36       -0.00491   0.00000   0.00009  -0.00005   0.00003  -0.00488
   D37       -3.11633   0.00000  -0.00009  -0.00013  -0.00021  -3.11654
   D38        2.88404   0.00000   0.00059   0.00090   0.00149   2.88553
   D39       -0.18293   0.00000   0.00076   0.00039   0.00115  -0.18178
   D40       -1.56832   0.00000   0.00065   0.00068   0.00134  -1.56698
   D41        2.35596   0.00000  -0.00142  -0.00053  -0.00196   2.35401
   D42       -0.81345   0.00000  -0.00126  -0.00047  -0.00173  -0.81518
   D43       -1.84498   0.00000  -0.00146  -0.00053  -0.00200  -1.84698
   D44        1.26879   0.00000  -0.00130  -0.00047  -0.00177   1.26702
   D45        0.26957   0.00000  -0.00124  -0.00047  -0.00171   0.26786
   D46       -2.89984   0.00000  -0.00108  -0.00040  -0.00148  -2.90133
   D47        1.04692   0.00000   0.00028   0.00009   0.00037   1.04729
   D48       -1.02903   0.00000   0.00023   0.00004   0.00027  -1.02876
   D49       -3.12513   0.00000   0.00024   0.00007   0.00031  -3.12483
   D50       -1.02099   0.00000   0.00044   0.00011   0.00056  -1.02044
   D51       -3.09694   0.00000   0.00039   0.00006   0.00045  -3.09649
   D52        1.09014   0.00000   0.00040   0.00010   0.00049   1.09063
   D53       -3.08948   0.00000   0.00017   0.00003   0.00020  -3.08928
   D54        1.11775   0.00000   0.00012  -0.00002   0.00010   1.11785
   D55       -0.97835   0.00000   0.00013   0.00001   0.00014  -0.97821
   D56       -0.37002   0.00000   0.00220   0.00075   0.00295  -0.36707
   D57        1.66857   0.00000   0.00220   0.00073   0.00293   1.67150
   D58       -2.45097   0.00000   0.00198   0.00081   0.00279  -2.44818
   D59        1.68453   0.00000   0.00197   0.00069   0.00266   1.68718
   D60       -2.56007   0.00000   0.00198   0.00066   0.00264  -2.55743
   D61       -0.39642   0.00000   0.00176   0.00075   0.00250  -0.39392
   D62       -2.50198   0.00000   0.00223   0.00079   0.00302  -2.49896
   D63       -0.46338   0.00000   0.00224   0.00076   0.00299  -0.46039
   D64        1.70026   0.00000   0.00202   0.00084   0.00286   1.70312
   D65        0.01689   0.00000  -0.00005  -0.00005  -0.00011   0.01678
   D66       -3.09666   0.00000  -0.00022  -0.00012  -0.00034  -3.09700
   D67       -0.09853   0.00000  -0.00257   0.00227  -0.00029  -0.09883
   D68        0.32662   0.00000  -0.00141  -0.00063  -0.00204   0.32458
   D69        3.08679   0.00000  -0.00147  -0.00036  -0.00183   3.08496
   D70       -2.21835   0.00000  -0.00277   0.00224  -0.00052  -2.21888
   D71       -1.79320   0.00000  -0.00161  -0.00066  -0.00227  -1.79547
   D72        0.96697   0.00000  -0.00167  -0.00039  -0.00206   0.96491
   D73        2.06677   0.00000  -0.00261   0.00236  -0.00025   2.06651
   D74        2.49192   0.00000  -0.00145  -0.00055  -0.00200   2.48992
   D75       -1.03110   0.00000  -0.00151  -0.00027  -0.00179  -1.03289
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.010676     0.001800     NO 
 RMS     Displacement     0.002195     0.001200     NO 
 Predicted change in Energy=-3.007242D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.985573    1.281210    2.338586
      2          6           0       -2.289931    1.003162    1.014180
      3          1           0       -3.972136    0.833952    2.351166
      4          1           0       -3.091886    2.352707    2.469671
      5          1           0       -2.413821    0.883538    3.172306
      6          6           0       -2.117951   -0.469967    0.713993
      7          7           0       -0.971275    1.648213    0.904431
      8          1           0       -2.900676    1.384097    0.198089
      9          1           0       -1.096735    2.629178    0.699493
     10          1           0       -0.490175    1.602124    1.793944
     11          8           0       -3.153577   -1.200912    1.040125
     12          1           0       -3.009284   -2.117083    0.781261
     13          8           0       -1.127185   -0.925515    0.180998
     14          1           0        3.473540   -1.020827   -1.170262
     15          8           0        1.650738    0.395401    0.959743
     16          1           0        2.678523   -3.053186    0.014077
     17          6           0        2.467944   -1.051735   -0.763310
     18          6           0        2.495438   -0.409679    0.600049
     19          6           0        2.013409   -2.504991   -0.642670
     20          8           0        3.467842   -0.806626    1.366067
     21          1           0        2.041265   -2.969656   -1.622499
     22          1           0        3.414294   -0.395386    2.235983
     23          1           0        2.047886    0.407429   -2.152760
     24          7           0        1.541349   -0.265415   -1.593800
     25          1           0        1.060479   -0.861744   -2.252321
     26          1           0        1.001766   -2.563582   -0.252846
     27         29           0        0.208411    0.782212   -0.484380
     28         17           0       -0.775470    1.815592   -2.262720
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521604   0.000000
     3  H    1.083284   2.155453   0.000000
     4  H    1.084709   2.140761   1.759404   0.000000
     5  H    1.086339   2.164987   1.762123   1.764065   0.000000
     6  C    2.541395   1.513208   2.796166   3.463877   2.821847
     7  N    2.499777   1.472070   3.429465   2.728237   2.794445
     8  H    2.144650   1.088175   2.467068   2.476863   3.055087
     9  H    2.841012   2.041243   3.770781   2.681528   3.301027
    10  H    2.574224   2.050831   3.608966   2.790857   2.473189
    11  O    2.806271   2.367382   2.555296   3.830877   3.072193
    12  H    3.738210   3.210553   3.478547   4.778763   3.882706
    13  O    3.602558   2.401243   3.987368   4.454752   3.725055
    14  H    7.702696   6.487366   8.442674   8.230107   7.559466
    15  O    4.917442   3.987632   5.809052   5.348215   4.653423
    16  H    7.501487   6.491510   8.050037   8.279568   7.169670
    17  C    6.693671   5.479001   7.398000   7.276957   6.562468
    18  C    5.993588   5.006734   6.814876   6.507261   5.691198
    19  C    6.943560   5.794051   7.479194   7.703762   6.755482
    20  O    6.852110   6.045752   7.682134   7.364059   6.380683
    21  H    7.683043   6.441631   8.149750   8.451192   7.595067
    22  H    6.616630   5.998910   7.488917   7.066612   6.039807
    23  H    6.802308   5.403801   7.530467   7.181103   6.963465
    24  N    6.192635   4.805159   6.868033   6.695762   6.299145
    25  H    6.483765   5.037177   7.028136   7.062014   6.674080
    26  H    6.115293   5.016202   6.562302   6.952696   5.939742
    27  Cu   4.291814   2.921680   5.051729   4.699450   4.500858
    28  Cl   5.132459   3.700230   5.698265   5.296206   5.752601
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.416158   0.000000
     8  H    2.077588   2.071537   0.000000
     9  H    3.263095   1.009966   2.248518   0.000000
    10  H    2.847720   1.012331   2.899104   1.618819   0.000000
    11  O    1.308879   3.591430   2.730432   4.360759   3.939412
    12  H    1.874031   4.283236   3.551077   5.117765   4.604773
    13  O    1.213765   2.678011   2.912022   3.592437   3.065344
    14  H    5.926097   5.584309   6.948861   6.140515   5.601555
    15  O    3.874566   2.906467   4.719428   3.550506   2.595299
    16  H    5.492637   6.018049   7.130975   6.856502   5.905970
    17  C    4.852969   4.679670   5.973244   5.328775   4.725778
    18  C    4.615189   4.042978   5.700636   4.706192   3.792970
    19  C    4.801041   5.343311   6.322984   6.150942   5.391977
    20  O    5.633793   5.093634   6.835310   5.751907   4.653069
    21  H    5.385788   6.065104   6.833190   6.825366   6.243511
    22  H    5.738270   5.018221   6.870110   5.644304   4.407984
    23  H    5.132474   4.472281   5.564947   4.791676   4.842058
    24  N    4.331076   4.026960   5.065900   4.538430   4.369393
    25  H    4.365195   4.515860   5.170983   5.055029   4.984720
    26  H    3.879515   4.792849   5.569252   5.681145   4.875278
    27  Cu   2.901036   2.017527   3.239514   2.552693   2.520126
    28  Cl   3.985831   3.177609   3.279980   3.088663   4.072281
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962912   0.000000
    13  O    2.218155   2.307043   0.000000
    14  H    6.988342   6.858369   4.796004   0.000000
    15  O    5.063212   5.297191   3.173029   3.140897   0.000000
    16  H    6.204602   5.815154   4.363285   2.482981   3.720669
    17  C    5.905602   5.789706   3.719220   1.085259   2.393938
    18  C    5.721109   5.766284   3.683081   2.112862   1.221086
    19  C    5.588396   5.235027   3.610610   2.147808   3.333397
    20  O    6.641152   6.634189   4.746872   2.545365   2.216267
    21  H    6.099541   5.658002   4.179735   2.460460   4.259588
    22  H    6.724276   6.807556   5.012886   3.463696   2.316088
    23  H    6.311616   6.368407   4.159836   2.244483   3.137762
    24  N    5.463977   5.456908   3.272111   2.117403   2.639930
    25  H    5.358498   5.228907   3.272763   2.649343   3.499453
    26  H    4.560211   4.166205   2.721013   3.054736   3.262992
    27  Cu   4.190449   4.512352   2.267791   3.792421   2.077360
    28  Cl   5.065913   5.451759   3.689055   5.224253   4.276411
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157425   0.000000
    18  C    2.713856   1.507229   0.000000
    19  C    1.083609   1.527452   2.483352   0.000000
    20  O    2.738236   2.365190   1.299970   3.005802   0.000000
    21  H    1.758253   2.144453   3.420449   1.084782   3.955420
    22  H    3.541487   3.212807   1.876374   3.834000   0.963711
    23  H    4.131433   2.058198   2.906187   3.280816   3.984012
    24  N    3.413225   1.471935   2.396680   2.478547   3.572828
    25  H    3.543591   2.057718   3.224823   2.489842   4.346397
    26  H    1.767052   2.167010   2.756408   1.085734   3.433556
    27  Cu   4.589139   2.923466   2.797693   3.753503   4.070928
    28  Cl   6.388964   4.581432   4.883248   5.391646   6.168453
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.837349   0.000000
    23  H    3.418467   4.666117   0.000000
    24  N    2.750211   4.265215   1.010809   0.000000
    25  H    2.408715   5.089479   1.611113   1.010194   0.000000
    26  H    1.766749   4.088476   3.678443   2.714936   2.626328
    27  Cu   4.327954   4.366326   2.511498   2.026094   2.560123
    28  Cl   5.589497   6.533059   3.156953   3.185230   3.246374
                   26         27         28
    26  H    0.000000
    27  Cu   3.446355   0.000000
    28  Cl   5.135691   2.279996   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.40D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.574330   -1.373278   -1.002261
      2          6           0        2.582991   -0.426635   -0.341662
      3          1           0        4.359509   -1.646805   -0.307868
      4          1           0        4.026516   -0.880174   -1.856058
      5          1           0        3.082317   -2.279527   -1.343976
      6          6           0        1.913879   -1.005090    0.886132
      7          7           0        1.529845    0.042368   -1.257036
      8          1           0        3.109662    0.455169    0.017733
      9          1           0        1.906735    0.762118   -1.856990
     10          1           0        1.240668   -0.713301   -1.865441
     11          8           0        2.719143   -1.697983    1.650733
     12          1           0        2.254153   -1.997635    2.438891
     13          8           0        0.747403   -0.809108    1.158438
     14          1           0       -3.832770    0.308220    0.277956
     15          8           0       -1.286043   -0.677386   -1.273816
     16          1           0       -3.482412   -1.823396    1.502153
     17          6           0       -2.825742   -0.057366    0.451247
     18          6           0       -2.389481   -0.822995   -0.771548
     19          6           0       -2.822894   -0.979877    1.668652
     20          8           0       -3.267863   -1.668178   -1.223249
     21          1           0       -3.181792   -0.430887    2.532686
     22          1           0       -2.922765   -2.156653   -1.978920
     23          1           0       -2.258861    1.907177    0.215884
     24          7           0       -1.883578    1.060675    0.621262
     25          1           0       -1.746009    1.264021    1.601170
     26          1           0       -1.822030   -1.346945    1.874441
     27         29           0       -0.104905    0.717195   -0.286153
     28         17           0        0.781520    2.757137    0.215117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6659500      0.3767318      0.3163489
 Leave Link  202 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.5588928496 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    290.142 Ang**2
 GePol: Cavity volume                                =    303.802 Ang**3
 Leave Link  301 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 16:44:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19761.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000458    0.000089   -0.000002 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Mon Aug  2 16:44:07 2021, MaxMem=  4294967296 cpu:         9.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   1623   1215.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2129.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.86D-12 for   1760   1729.
 E= -2747.60085832342    
 DIIS: error= 1.87D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60085832342     IErMin= 1 ErrMin= 1.87D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 5.09D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=6.56D-05 MaxDP=5.35D-03              OVMax= 6.64D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.03D-05    CP:  1.00D+00
 E= -2747.60086655977     Delta-E=       -0.000008236349 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086655977     IErMin= 2 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 5.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-01 0.105D+01
 Coeff:     -0.464D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.57D-03 DE=-8.24D-06 OVMax= 1.41D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.00D+00  1.05D+00
 E= -2747.60086682420     Delta-E=       -0.000000264439 Rises=F Damp=F
 DIIS: error= 5.05D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086682420     IErMin= 3 ErrMin= 5.05D-06
 ErrMax= 5.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 5.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-01 0.238D+00 0.780D+00
 Coeff:     -0.175D-01 0.238D+00 0.780D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=1.90D-04 DE=-2.64D-07 OVMax= 6.88D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.00D+00  1.06D+00  9.94D-01
 E= -2747.60086683962     Delta-E=       -0.000000015420 Rises=F Damp=F
 DIIS: error= 4.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086683962     IErMin= 4 ErrMin= 4.39D-06
 ErrMax= 4.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-03-0.889D-01 0.455D+00 0.634D+00
 Coeff:     -0.252D-03-0.889D-01 0.455D+00 0.634D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.46D-04 DE=-1.54D-08 OVMax= 3.35D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.15D-07    CP:  1.00D+00  1.05D+00  1.09D+00  8.66D-01
 E= -2747.60086685424     Delta-E=       -0.000000014620 Rises=F Damp=F
 DIIS: error= 6.55D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086685424     IErMin= 5 ErrMin= 6.55D-07
 ErrMax= 6.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 7.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-03-0.429D-01 0.143D+00 0.237D+00 0.663D+00
 Coeff:      0.534D-03-0.429D-01 0.143D+00 0.237D+00 0.663D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.46D-07 MaxDP=6.98D-05 DE=-1.46D-08 OVMax= 8.06D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.57D-01  7.97D-01
 E= -2747.60086685482     Delta-E=       -0.000000000572 Rises=F Damp=F
 DIIS: error= 5.41D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086685482     IErMin= 6 ErrMin= 5.41D-07
 ErrMax= 5.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-03-0.891D-03-0.209D-01-0.187D-01 0.196D+00 0.844D+00
 Coeff:      0.206D-03-0.891D-03-0.209D-01-0.187D-01 0.196D+00 0.844D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=2.20D-05 DE=-5.72D-10 OVMax= 1.01D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.57D-01  8.63D-01
                    CP:  1.37D+00
 E= -2747.60086685512     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086685512     IErMin= 7 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.120D-01-0.442D-01-0.699D-01-0.147D+00 0.168D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.104D-03 0.120D-01-0.442D-01-0.699D-01-0.147D+00 0.168D+00
 Coeff:      0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=3.92D-05 DE=-3.06D-10 OVMax= 1.29D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.62D-01  8.73D-01
                    CP:  1.86D+00  1.67D+00
 E= -2747.60086685549     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086685549     IErMin= 8 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.298D-02-0.273D-03-0.660D-02-0.115D+00-0.303D+00
 Coeff-Com:  0.236D+00 0.119D+01
 Coeff:     -0.109D-03 0.298D-02-0.273D-03-0.660D-02-0.115D+00-0.303D+00
 Coeff:      0.236D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=5.55D-05 DE=-3.66D-10 OVMax= 1.46D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.60D-01  9.48D-01
                    CP:  2.18D+00  2.89D+00  1.82D+00
 E= -2747.60086685577     Delta-E=       -0.000000000281 Rises=F Damp=F
 DIIS: error= 3.14D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086685577     IErMin= 9 ErrMin= 3.14D-07
 ErrMax= 3.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-04-0.130D-01 0.553D-01 0.841D-01 0.108D+00-0.469D+00
 Coeff-Com: -0.130D+01 0.104D+01 0.149D+01
 Coeff:      0.466D-04-0.130D-01 0.553D-01 0.841D-01 0.108D+00-0.469D+00
 Coeff:     -0.130D+01 0.104D+01 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.55D-07 MaxDP=1.25D-04 DE=-2.81D-10 OVMax= 2.88D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.31D-01  8.28D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.44D+00
 E= -2747.60086685619     Delta-E=       -0.000000000423 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086685619     IErMin=10 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 8.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-04-0.831D-02 0.286D-01 0.463D-01 0.109D+00-0.931D-01
 Coeff-Com: -0.766D+00-0.133D+00 0.842D+00 0.974D+00
 Coeff:      0.790D-04-0.831D-02 0.286D-01 0.463D-01 0.109D+00-0.931D-01
 Coeff:     -0.766D+00-0.133D+00 0.842D+00 0.974D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.57D-07 MaxDP=6.10D-05 DE=-4.23D-10 OVMax= 1.77D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.00D+00  1.06D+00  1.11D+00  8.23D-01  8.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.86D+00
 E= -2747.60086685621     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 3.25D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086685621     IErMin=11 ErrMin= 3.25D-08
 ErrMax= 3.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-04 0.444D-03-0.435D-02-0.554D-02 0.116D-01 0.888D-01
 Coeff-Com:  0.634D-01-0.321D+00-0.661D-01 0.311D+00 0.921D+00
 Coeff:      0.151D-04 0.444D-03-0.435D-02-0.554D-02 0.116D-01 0.888D-01
 Coeff:      0.634D-01-0.321D+00-0.661D-01 0.311D+00 0.921D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=1.99D-05 DE=-1.91D-11 OVMax= 5.04D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.83D-08    CP:  1.00D+00  1.06D+00  1.11D+00  8.23D-01  8.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  2.14D+00
                    CP:  1.34D+00
 E= -2747.60086685629     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086685629     IErMin=12 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-05 0.108D-02-0.453D-02-0.692D-02-0.820D-02 0.396D-01
 Coeff-Com:  0.105D+00-0.851D-01-0.120D+00-0.647D-02 0.293D+00 0.793D+00
 Coeff:     -0.392D-05 0.108D-02-0.453D-02-0.692D-02-0.820D-02 0.396D-01
 Coeff:      0.105D+00-0.851D-01-0.120D+00-0.647D-02 0.293D+00 0.793D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=5.78D-06 DE=-7.82D-11 OVMax= 6.31D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.46D-09    CP:  1.00D+00  1.06D+00  1.11D+00  8.22D-01  8.70D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  2.20D+00
                    CP:  1.41D+00  1.27D+00
 E= -2747.60086685634     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086685634     IErMin=13 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 4.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-05 0.248D-03-0.707D-03-0.124D-02-0.379D-02-0.555D-03
 Coeff-Com:  0.209D-01 0.173D-01-0.232D-01-0.441D-01-0.376D-01 0.227D+00
 Coeff-Com:  0.846D+00
 Coeff:     -0.318D-05 0.248D-03-0.707D-03-0.124D-02-0.379D-02-0.555D-03
 Coeff:      0.209D-01 0.173D-01-0.232D-01-0.441D-01-0.376D-01 0.227D+00
 Coeff:      0.846D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=2.23D-06 DE=-4.82D-11 OVMax= 1.79D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.90D-09    CP:  1.00D+00  1.06D+00  1.12D+00  8.22D-01  8.70D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  2.22D+00
                    CP:  1.45D+00  1.41D+00  1.28D+00
 E= -2747.60086685633     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.60086685634     IErMin=14 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-14 BMatP= 1.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05-0.434D-03 0.179D-02 0.276D-02 0.347D-02-0.150D-01
 Coeff-Com: -0.415D-01 0.281D-01 0.527D-01 0.201D-02-0.108D+00-0.317D+00
 Coeff-Com: -0.850D-01 0.148D+01
 Coeff:      0.176D-05-0.434D-03 0.179D-02 0.276D-02 0.347D-02-0.150D-01
 Coeff:     -0.415D-01 0.281D-01 0.527D-01 0.201D-02-0.108D+00-0.317D+00
 Coeff:     -0.850D-01 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=3.25D-06 DE= 1.18D-11 OVMax= 3.48D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.42D-09    CP:  1.00D+00  1.06D+00  1.12D+00  8.22D-01  8.71D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  2.26D+00
                    CP:  1.49D+00  1.57D+00  1.64D+00  2.43D+00
 E= -2747.60086685628     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.60086685634     IErMin=15 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-14 BMatP= 9.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-05-0.211D-03 0.656D-03 0.112D-02 0.289D-02-0.129D-02
 Coeff-Com: -0.198D-01-0.610D-02 0.206D-01 0.296D-01 0.874D-02-0.176D+00
 Coeff-Com: -0.562D+00 0.219D+00 0.148D+01
 Coeff:      0.225D-05-0.211D-03 0.656D-03 0.112D-02 0.289D-02-0.129D-02
 Coeff:     -0.198D-01-0.610D-02 0.206D-01 0.296D-01 0.874D-02-0.176D+00
 Coeff:     -0.562D+00 0.219D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=3.81D-06 DE= 4.91D-11 OVMax= 4.59D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.64D-09    CP:  1.00D+00  1.06D+00  1.12D+00  8.21D-01  8.71D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  2.29D+00
                    CP:  1.53D+00  1.78D+00  2.21D+00  3.00D+00  2.20D+00
 E= -2747.60086685632     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 7.80D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.60086685634     IErMin=16 ErrMin= 7.80D-09
 ErrMax= 7.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 6.12D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.355D-03-0.165D-02-0.242D-02-0.177D-02 0.179D-01 0.343D-01
 Coeff-Com: -0.393D-01-0.495D-01 0.246D-01 0.137D+00 0.239D+00-0.370D+00
 Coeff-Com: -0.154D+01 0.117D+01 0.138D+01
 Coeff:      0.355D-03-0.165D-02-0.242D-02-0.177D-02 0.179D-01 0.343D-01
 Coeff:     -0.393D-01-0.495D-01 0.246D-01 0.137D+00 0.239D+00-0.370D+00
 Coeff:     -0.154D+01 0.117D+01 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=5.18D-06 DE=-4.46D-11 OVMax= 6.98D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.30D-09    CP:  1.00D+00  1.06D+00  1.12D+00  8.21D-01  8.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  2.33D+00
                    CP:  1.57D+00  2.05D+00  2.98D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00
 E= -2747.60086685626     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 2.83D-09 at cycle  17 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.60086685634     IErMin=16 ErrMin= 2.83D-09
 ErrMax= 2.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-15 BMatP= 3.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.92D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.423D-04-0.431D-04 0.111D-03 0.158D-02 0.247D-02-0.248D-02
 Coeff-Com: -0.694D-02 0.219D-02 0.160D-01 0.683D-01 0.511D-01-0.374D+00
 Coeff-Com: -0.185D+00 0.385D+00 0.104D+01
 Coeff:     -0.423D-04-0.431D-04 0.111D-03 0.158D-02 0.247D-02-0.248D-02
 Coeff:     -0.694D-02 0.219D-02 0.160D-01 0.683D-01 0.511D-01-0.374D+00
 Coeff:     -0.185D+00 0.385D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.65D-06 DE= 5.73D-11 OVMax= 2.84D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.97D-09    CP:  1.00D+00  1.06D+00  1.12D+00  8.21D-01  8.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  2.35D+00
                    CP:  1.59D+00  2.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00
 E= -2747.60086685627     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 7.95D-10 at cycle  18 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.60086685634     IErMin=16 ErrMin= 7.95D-10
 ErrMax= 7.95D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-15 BMatP= 8.52D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.50D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.229D-05-0.275D-03-0.924D-03 0.184D-04 0.391D-02 0.452D-03
 Coeff-Com: -0.487D-02-0.128D-01-0.173D-02 0.104D+00 0.156D+00-0.310D+00
 Coeff-Com: -0.193D+00 0.303D+00 0.956D+00
 Coeff:     -0.229D-05-0.275D-03-0.924D-03 0.184D-04 0.391D-02 0.452D-03
 Coeff:     -0.487D-02-0.128D-01-0.173D-02 0.104D+00 0.156D+00-0.310D+00
 Coeff:     -0.193D+00 0.303D+00 0.956D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.06D-09 MaxDP=5.23D-07 DE=-6.37D-12 OVMax= 1.04D-07

 Error on total polarization charges =  0.01408
 SCF Done:  E(UBHandHLYP) =  -2747.60086686     A.U. after   18 cycles
            NFock= 18  Conv=0.51D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739213081343D+03 PE=-9.670284257518D+03 EE= 2.601911416470D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Aug  2 16:46:49 2021, MaxMem=  4294967296 cpu:      2572.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16108605D+03


 **** Warning!!: The largest beta MO coefficient is  0.15872918D+03

 Leave Link  801 at Mon Aug  2 16:46:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Aug  2 16:46:50 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 16:46:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 16:51:21 2021, MaxMem=  4294967296 cpu:      4310.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-03 5.86D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.41D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-09 4.34D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-11 3.27D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-15 3.26D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-16 1.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 17:09:43 2021, MaxMem=  4294967296 cpu:     17627.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Mon Aug  2 17:09:51 2021, MaxMem=  4294967296 cpu:       135.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 17:09:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:      3543.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.66769364D+00-3.09244977D+00-8.44737895D-01
 Polarizability= 1.70433794D+02 4.36225254D+00 1.53193623D+02
                -5.80130636D+00 2.65397946D+00 1.42880980D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000444    0.000004071   -0.000003983
      2        6           0.000001434    0.000002210   -0.000002225
      3        1          -0.000001180    0.000005483   -0.000005019
      4        1          -0.000000702    0.000004421   -0.000004097
      5        1          -0.000002705    0.000003247   -0.000002991
      6        6          -0.000001150    0.000004332   -0.000003320
      7        7           0.000002431    0.000002304   -0.000001918
      8        1           0.000003301    0.000003540   -0.000003900
      9        1           0.000003045    0.000001754   -0.000002311
     10        1          -0.000001087    0.000001209   -0.000001909
     11        8          -0.000002623    0.000003784   -0.000003812
     12        1          -0.000003419    0.000004353   -0.000003180
     13        8           0.000000561    0.000001737   -0.000002364
     14        1          -0.000000583   -0.000007346    0.000004057
     15        8           0.000000730   -0.000001051    0.000000865
     16        1          -0.000003606   -0.000003350    0.000004706
     17        6          -0.000000702   -0.000002532    0.000004244
     18        6          -0.000001019   -0.000001287    0.000006625
     19        6          -0.000001046   -0.000001669    0.000002509
     20        8          -0.000002051   -0.000004563    0.000004300
     21        1          -0.000001169   -0.000002896    0.000003458
     22        1          -0.000002961   -0.000003742    0.000003670
     23        1           0.000006235    0.000000247    0.000002230
     24        7           0.000001384   -0.000004337    0.000003242
     25        1           0.000003728   -0.000002096    0.000001271
     26        1          -0.000001063   -0.000001355    0.000000592
     27       29          -0.000000600   -0.000003614    0.000000846
     28       17           0.000005259   -0.000002855   -0.000001583
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007346 RMS     0.000003110
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003672 RMS     0.000000960
 Search for a local minimum.
 Step number  14 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .96005D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.67D-08 DEPred=-3.01D-08 R=-3.22D+00
 Trust test=-3.22D+00 RLast= 1.16D-02 DXMaxT set to 6.00D-01
 ITU= -1  0  1  1  1 -1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00018   0.00090   0.00211   0.00226   0.00282
     Eigenvalues ---    0.00288   0.00362   0.00503   0.01175   0.01425
     Eigenvalues ---    0.01942   0.02006   0.02192   0.02523   0.03028
     Eigenvalues ---    0.03480   0.03796   0.03936   0.04060   0.04515
     Eigenvalues ---    0.04560   0.04598   0.04778   0.04829   0.04878
     Eigenvalues ---    0.04896   0.05168   0.05448   0.05621   0.05774
     Eigenvalues ---    0.06041   0.06125   0.08053   0.08145   0.08397
     Eigenvalues ---    0.09739   0.11143   0.11808   0.13279   0.13402
     Eigenvalues ---    0.13750   0.14350   0.15766   0.15812   0.16052
     Eigenvalues ---    0.16113   0.17130   0.18270   0.20115   0.20656
     Eigenvalues ---    0.24960   0.25400   0.26025   0.29367   0.30416
     Eigenvalues ---    0.30930   0.33647   0.34097   0.36019   0.36080
     Eigenvalues ---    0.36140   0.36401   0.36471   0.36508   0.36825
     Eigenvalues ---    0.37115   0.37323   0.47019   0.47503   0.47720
     Eigenvalues ---    0.47812   0.49790   0.51370   0.55170   0.55259
     Eigenvalues ---    0.72211   0.81592   0.89089
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-4.97819065D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.86D-07 SmlDif=  1.00D-05
 RMS Error=  0.1042037186D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.07307   -0.21725    0.36330   -0.19626   -0.02286
 Iteration  1 RMS(Cart)=  0.00087237 RMS(Int)=  0.00000138
 Iteration  2 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000134
 ITry= 1 IFail=0 DXMaxC= 4.09D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87542   0.00000   0.00000   0.00000   0.00000   2.87542
    R2        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
    R3        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
    R4        2.05288   0.00000   0.00000   0.00000   0.00000   2.05288
    R5        2.85955   0.00000   0.00000   0.00000  -0.00001   2.85954
    R6        2.78181   0.00000   0.00000  -0.00001   0.00000   2.78180
    R7        2.05635   0.00000   0.00000   0.00000   0.00000   2.05635
    R8        2.47342   0.00000  -0.00001   0.00000   0.00000   2.47342
    R9        2.29368   0.00000   0.00000   0.00000   0.00000   2.29369
   R10        1.90856   0.00000   0.00000   0.00000   0.00000   1.90856
   R11        1.91303   0.00000   0.00000   0.00000   0.00000   1.91303
   R12        3.81257   0.00000  -0.00002   0.00003   0.00001   3.81258
   R13        1.81964   0.00000   0.00000   0.00000   0.00000   1.81964
   R14        2.05084   0.00000  -0.00001   0.00001  -0.00001   2.05084
   R15        2.30752   0.00000   0.00000   0.00000   0.00000   2.30752
   R16        3.92564   0.00000   0.00021  -0.00002   0.00020   3.92584
   R17        2.04773   0.00000   0.00000   0.00000   0.00000   2.04773
   R18        2.84825   0.00000  -0.00001   0.00001  -0.00001   2.84824
   R19        2.88647   0.00000   0.00001  -0.00001   0.00000   2.88647
   R20        2.78155   0.00000  -0.00003   0.00000  -0.00003   2.78152
   R21        2.45659   0.00000  -0.00001   0.00000  -0.00001   2.45658
   R22        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R23        2.05174   0.00000  -0.00001   0.00000  -0.00001   2.05173
   R24        1.82115   0.00000   0.00000   0.00000   0.00000   1.82115
   R25        1.91015   0.00000   0.00002   0.00000   0.00003   1.91018
   R26        1.90899   0.00000   0.00000   0.00000   0.00000   1.90899
   R27        3.82876   0.00000  -0.00004   0.00002  -0.00003   3.82873
   R28        4.30857   0.00000   0.00000  -0.00001  -0.00001   4.30856
    A1        1.92946   0.00000   0.00001  -0.00001   0.00000   1.92946
    A2        1.90763   0.00000   0.00000   0.00001   0.00001   1.90764
    A3        1.93959   0.00000  -0.00002   0.00002   0.00000   1.93959
    A4        1.89355   0.00000   0.00000   0.00000   0.00000   1.89355
    A5        1.89575   0.00000   0.00000  -0.00001  -0.00001   1.89575
    A6        1.89700   0.00000   0.00000   0.00000   0.00000   1.89700
    A7        1.98507   0.00000   0.00000  -0.00001  -0.00001   1.98506
    A8        1.97616   0.00000  -0.00002   0.00002   0.00000   1.97616
    A9        1.90944   0.00000   0.00001  -0.00001   0.00000   1.90944
   A10        1.88598   0.00000   0.00000   0.00001   0.00001   1.88599
   A11        1.82948   0.00000  -0.00001   0.00000  -0.00001   1.82947
   A12        1.86863   0.00000   0.00002  -0.00002   0.00000   1.86864
   A13        1.98701   0.00000   0.00000  -0.00001  -0.00001   1.98701
   A14        2.14750   0.00000   0.00000   0.00001   0.00001   2.14751
   A15        2.14800   0.00000   0.00000   0.00000   0.00000   2.14800
   A16        1.90653   0.00000   0.00003  -0.00002   0.00000   1.90654
   A17        1.91798   0.00000  -0.00002   0.00002  -0.00001   1.91798
   A18        1.96819   0.00000   0.00003   0.00002   0.00005   1.96823
   A19        1.85621   0.00000   0.00001  -0.00001   0.00000   1.85621
   A20        1.92822   0.00000  -0.00003   0.00002  -0.00002   1.92821
   A21        1.88329   0.00000  -0.00001  -0.00002  -0.00003   1.88326
   A22        1.92388   0.00000   0.00000   0.00000   0.00001   1.92388
   A23        1.98044   0.00000  -0.00008   0.00001  -0.00008   1.98037
   A24        1.88615   0.00000   0.00014  -0.00002   0.00012   1.88627
   A25        1.90969   0.00000  -0.00002   0.00001  -0.00001   1.90968
   A26        1.93533   0.00000   0.00009   0.00000   0.00009   1.93542
   A27        1.91695   0.00000  -0.00005   0.00002  -0.00003   1.91692
   A28        1.86950   0.00000  -0.00009  -0.00001  -0.00010   1.86940
   A29        1.94496   0.00000  -0.00006  -0.00001  -0.00007   1.94489
   A30        2.13494   0.00000  -0.00007   0.00000  -0.00007   2.13487
   A31        2.14742   0.00000   0.00003   0.00000   0.00003   2.14745
   A32        2.00048   0.00000   0.00004   0.00000   0.00004   2.00052
   A33        1.92468   0.00000  -0.00001   0.00001   0.00000   1.92468
   A34        1.89123   0.00000  -0.00001   0.00000  -0.00001   1.89121
   A35        1.90393   0.00000   0.00002   0.00000   0.00002   1.90395
   A36        1.90557   0.00000  -0.00001   0.00000  -0.00001   1.90557
   A37        1.93582   0.00000   0.00001  -0.00001   0.00000   1.93582
   A38        1.90193   0.00000   0.00000   0.00000   0.00000   1.90193
   A39        1.93911   0.00000   0.00000   0.00000   0.00000   1.93911
   A40        1.93065   0.00000  -0.00001  -0.00002  -0.00003   1.93062
   A41        1.93062   0.00000   0.00000   0.00001   0.00000   1.93062
   A42        1.96213   0.00000  -0.00015   0.00000  -0.00016   1.96197
   A43        1.84523   0.00000   0.00002   0.00000   0.00001   1.84525
   A44        1.86324   0.00000  -0.00010   0.00000  -0.00010   1.86314
   A45        1.92731   0.00000   0.00026   0.00002   0.00028   1.92759
   A46        1.57816   0.00000  -0.00003  -0.00005  -0.00007   1.57809
   A47        2.95998   0.00000   0.00010  -0.00005   0.00004   2.96002
   A48        1.66096   0.00000  -0.00004   0.00005   0.00001   1.66097
   A49        1.39753   0.00000  -0.00010  -0.00001  -0.00011   1.39742
   A50        2.75507   0.00000   0.00028   0.00007   0.00035   2.75541
   A51        1.66209   0.00000  -0.00003   0.00000  -0.00003   1.66205
    D1       -1.03525   0.00000   0.00016  -0.00010   0.00006  -1.03519
    D2        3.08614   0.00000   0.00018  -0.00012   0.00005   3.08619
    D3        1.00360   0.00000   0.00016  -0.00011   0.00004   1.00364
    D4       -3.11834   0.00000   0.00015  -0.00009   0.00006  -3.11828
    D5        1.00305   0.00000   0.00017  -0.00012   0.00005   1.00310
    D6       -1.07949   0.00000   0.00015  -0.00011   0.00004  -1.07945
    D7        1.07122   0.00000   0.00016  -0.00011   0.00005   1.07127
    D8       -1.09057   0.00000   0.00018  -0.00013   0.00004  -1.09053
    D9        3.11007   0.00000   0.00016  -0.00012   0.00004   3.11010
   D10        0.70198   0.00000   0.00003   0.00003   0.00006   0.70203
   D11       -2.47798   0.00000   0.00002   0.00004   0.00006  -2.47791
   D12        2.91188   0.00000   0.00000   0.00006   0.00006   2.91194
   D13       -0.26807   0.00000   0.00000   0.00007   0.00007  -0.26800
   D14       -1.38292   0.00000   0.00002   0.00004   0.00007  -1.38285
   D15        1.72032   0.00000   0.00001   0.00006   0.00007   1.72039
   D16       -1.35288   0.00000  -0.00015  -0.00001  -0.00016  -1.35304
   D17        0.67729   0.00000  -0.00014  -0.00002  -0.00016   0.67713
   D18        2.77914   0.00000  -0.00015  -0.00002  -0.00017   2.77897
   D19        2.71522   0.00000  -0.00014  -0.00002  -0.00016   2.71506
   D20       -1.53779   0.00000  -0.00012  -0.00004  -0.00016  -1.53795
   D21        0.56406   0.00000  -0.00013  -0.00004  -0.00017   0.56389
   D22        0.75296   0.00000  -0.00014  -0.00002  -0.00015   0.75281
   D23        2.78313   0.00000  -0.00012  -0.00003  -0.00015   2.78298
   D24       -1.39820   0.00000  -0.00013  -0.00003  -0.00017  -1.39837
   D25        3.08471   0.00000  -0.00003   0.00004   0.00001   3.08472
   D26       -0.01851   0.00000  -0.00002   0.00003   0.00000  -0.01851
   D27       -2.12556   0.00000   0.00031  -0.00007   0.00024  -2.12532
   D28       -1.70887   0.00000  -0.00249  -0.00030  -0.00279  -1.71167
   D29        1.39053   0.00000   0.00003  -0.00014  -0.00011   1.39043
   D30        2.01858   0.00000   0.00027  -0.00007   0.00021   2.01878
   D31        2.43526   0.00000  -0.00253  -0.00029  -0.00282   2.43244
   D32       -0.74852   0.00000   0.00000  -0.00013  -0.00013  -0.74865
   D33       -0.00393   0.00000   0.00029  -0.00005   0.00023  -0.00370
   D34        0.41275   0.00000  -0.00251  -0.00028  -0.00279   0.40996
   D35       -2.77103   0.00000   0.00001  -0.00012  -0.00011  -2.77114
   D36       -0.00488   0.00000   0.00004   0.00015   0.00019  -0.00469
   D37       -3.11654   0.00000   0.00014   0.00012   0.00026  -3.11629
   D38        2.88553   0.00000  -0.00008  -0.00010  -0.00019   2.88534
   D39       -0.18178   0.00000  -0.00059  -0.00012  -0.00071  -0.18249
   D40       -1.56698   0.00000  -0.00009  -0.00003  -0.00012  -1.56710
   D41        2.35401   0.00000   0.00090  -0.00010   0.00081   2.35481
   D42       -0.81518   0.00000   0.00081  -0.00007   0.00074  -0.81444
   D43       -1.84698   0.00000   0.00093  -0.00008   0.00085  -1.84613
   D44        1.26702   0.00000   0.00084  -0.00006   0.00079   1.26781
   D45        0.26786   0.00000   0.00077  -0.00008   0.00069   0.26855
   D46       -2.90133   0.00000   0.00068  -0.00005   0.00063  -2.90070
   D47        1.04729   0.00000   0.00008   0.00008   0.00016   1.04745
   D48       -1.02876   0.00000   0.00011   0.00007   0.00018  -1.02858
   D49       -3.12483   0.00000   0.00011   0.00007   0.00019  -3.12464
   D50       -1.02044   0.00000  -0.00004   0.00008   0.00004  -1.02040
   D51       -3.09649   0.00000  -0.00001   0.00007   0.00006  -3.09643
   D52        1.09063   0.00000  -0.00001   0.00007   0.00006   1.09070
   D53       -3.08928   0.00000   0.00015   0.00008   0.00022  -3.08906
   D54        1.11785   0.00000   0.00017   0.00007   0.00024   1.11810
   D55       -0.97821   0.00000   0.00018   0.00007   0.00025  -0.97796
   D56       -0.36707   0.00000  -0.00159  -0.00002  -0.00161  -0.36869
   D57        1.67150   0.00000  -0.00159  -0.00003  -0.00162   1.66989
   D58       -2.44818   0.00000  -0.00136   0.00000  -0.00136  -2.44954
   D59        1.68718   0.00000  -0.00143  -0.00005  -0.00148   1.68570
   D60       -2.55743   0.00000  -0.00143  -0.00006  -0.00148  -2.55891
   D61       -0.39392   0.00000  -0.00120  -0.00003  -0.00123  -0.39515
   D62       -2.49896   0.00000  -0.00159  -0.00002  -0.00162  -2.50057
   D63       -0.46039   0.00000  -0.00158  -0.00003  -0.00162  -0.46200
   D64        1.70312   0.00000  -0.00136  -0.00001  -0.00137   1.70175
   D65        0.01678   0.00000   0.00005   0.00000   0.00004   0.01682
   D66       -3.09700   0.00000   0.00014  -0.00003   0.00011  -3.09689
   D67       -0.09883   0.00000   0.00384   0.00030   0.00415  -0.09468
   D68        0.32458   0.00000   0.00100   0.00008   0.00107   0.32566
   D69        3.08496   0.00000   0.00131   0.00015   0.00146   3.08642
   D70       -2.21888   0.00000   0.00402   0.00033   0.00435  -2.21453
   D71       -1.79547   0.00000   0.00117   0.00010   0.00127  -1.79420
   D72        0.96491   0.00000   0.00149   0.00017   0.00166   0.96657
   D73        2.06651   0.00000   0.00392   0.00033   0.00425   2.07076
   D74        2.48992   0.00000   0.00108   0.00010   0.00117   2.49110
   D75       -1.03289   0.00000   0.00139   0.00017   0.00156  -1.03133
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.004092     0.001800     NO 
 RMS     Displacement     0.000872     0.001200     YES
 Predicted change in Energy=-4.816564D-09
 Optimization completed on the basis of negligible forces.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5216         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0833         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0847         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0863         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5132         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.4721         -DE/DX =    0.0                 !
 ! R7    R(2,8)                  1.0882         -DE/DX =    0.0                 !
 ! R8    R(6,11)                 1.3089         -DE/DX =    0.0                 !
 ! R9    R(6,13)                 1.2138         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.01           -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0123         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0175         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9629         -DE/DX =    0.0                 !
 ! R14   R(14,17)                1.0853         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.2211         -DE/DX =    0.0                 !
 ! R16   R(15,27)                2.0774         -DE/DX =    0.0                 !
 ! R17   R(16,19)                1.0836         -DE/DX =    0.0                 !
 ! R18   R(17,18)                1.5072         -DE/DX =    0.0                 !
 ! R19   R(17,19)                1.5275         -DE/DX =    0.0                 !
 ! R20   R(17,24)                1.4719         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.3            -DE/DX =    0.0                 !
 ! R22   R(19,21)                1.0848         -DE/DX =    0.0                 !
 ! R23   R(19,26)                1.0857         -DE/DX =    0.0                 !
 ! R24   R(20,22)                0.9637         -DE/DX =    0.0                 !
 ! R25   R(23,24)                1.0108         -DE/DX =    0.0                 !
 ! R26   R(24,25)                1.0102         -DE/DX =    0.0                 !
 ! R27   R(24,27)                2.0261         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.28           -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              110.5497         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.2993         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.1302         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.4925         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.6187         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.6899         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              113.7359         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              113.2255         -DE/DX =    0.0                 !
 ! A9    A(1,2,8)              109.4028         -DE/DX =    0.0                 !
 ! A10   A(6,2,7)              108.0586         -DE/DX =    0.0                 !
 ! A11   A(6,2,8)              104.8215         -DE/DX =    0.0                 !
 ! A12   A(7,2,8)              107.0648         -DE/DX =    0.0                 !
 ! A13   A(2,6,11)             113.8475         -DE/DX =    0.0                 !
 ! A14   A(2,6,13)             123.0426         -DE/DX =    0.0                 !
 ! A15   A(11,6,13)            123.0713         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.2362         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.8923         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             112.7687         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3529         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             110.4791         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            107.9047         -DE/DX =    0.0                 !
 ! A22   A(6,11,12)            110.2301         -DE/DX =    0.0                 !
 ! A23   A(18,15,27)           113.471          -DE/DX =    0.0                 !
 ! A24   A(14,17,18)           108.0685         -DE/DX =    0.0                 !
 ! A25   A(14,17,19)           109.4173         -DE/DX =    0.0                 !
 ! A26   A(14,17,24)           110.8863         -DE/DX =    0.0                 !
 ! A27   A(18,17,19)           109.8329         -DE/DX =    0.0                 !
 ! A28   A(18,17,24)           107.1143         -DE/DX =    0.0                 !
 ! A29   A(19,17,24)           111.438          -DE/DX =    0.0                 !
 ! A30   A(15,18,17)           122.3229         -DE/DX =    0.0                 !
 ! A31   A(15,18,20)           123.0381         -DE/DX =    0.0                 !
 ! A32   A(17,18,20)           114.619          -DE/DX =    0.0                 !
 ! A33   A(16,19,17)           110.2759         -DE/DX =    0.0                 !
 ! A34   A(16,19,21)           108.3592         -DE/DX =    0.0                 !
 ! A35   A(16,19,26)           109.087          -DE/DX =    0.0                 !
 ! A36   A(17,19,21)           109.1814         -DE/DX =    0.0                 !
 ! A37   A(17,19,26)           110.9143         -DE/DX =    0.0                 !
 ! A38   A(21,19,26)           108.9725         -DE/DX =    0.0                 !
 ! A39   A(18,20,22)           111.1028         -DE/DX =    0.0                 !
 ! A40   A(17,24,23)           110.6181         -DE/DX =    0.0                 !
 ! A41   A(17,24,25)           110.6162         -DE/DX =    0.0                 !
 ! A42   A(17,24,27)           112.4217         -DE/DX =    0.0                 !
 ! A43   A(23,24,25)           105.7242         -DE/DX =    0.0                 !
 ! A44   A(23,24,27)           106.7556         -DE/DX =    0.0                 !
 ! A45   A(25,24,27)           110.4268         -DE/DX =    0.0                 !
 ! A46   A(7,27,15)             90.4218         -DE/DX =    0.0                 !
 ! A47   A(7,27,24)            169.5942         -DE/DX =    0.0                 !
 ! A48   A(7,27,28)             95.1662         -DE/DX =    0.0                 !
 ! A49   A(15,27,24)            80.0725         -DE/DX =    0.0                 !
 ! A50   A(15,27,28)           157.8536         -DE/DX =    0.0                 !
 ! A51   A(24,27,28)            95.2305         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -59.3154         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,7)            176.8229         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,8)             57.5019         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)           -178.6675         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,7)             57.4707         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,8)            -61.8503         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             61.3765         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,7)            -62.4852         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,8)            178.1937         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,11)            40.2202         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,13)          -141.9775         -DE/DX =    0.0                 !
 ! D12   D(7,2,6,11)           166.8385         -DE/DX =    0.0                 !
 ! D13   D(7,2,6,13)           -15.3593         -DE/DX =    0.0                 !
 ! D14   D(8,2,6,11)           -79.2354         -DE/DX =    0.0                 !
 ! D15   D(8,2,6,13)            98.5668         -DE/DX =    0.0                 !
 ! D16   D(1,2,7,9)            -77.5143         -DE/DX =    0.0                 !
 ! D17   D(1,2,7,10)            38.8059         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,27)           159.2332         -DE/DX =    0.0                 !
 ! D19   D(6,2,7,9)            155.5707         -DE/DX =    0.0                 !
 ! D20   D(6,2,7,10)           -88.1091         -DE/DX =    0.0                 !
 ! D21   D(6,2,7,27)            32.3182         -DE/DX =    0.0                 !
 ! D22   D(8,2,7,9)             43.1415         -DE/DX =    0.0                 !
 ! D23   D(8,2,7,10)           159.4617         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,27)           -80.111          -DE/DX =    0.0                 !
 ! D25   D(2,6,11,12)          176.7409         -DE/DX =    0.0                 !
 ! D26   D(13,6,11,12)          -1.0606         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,15)         -121.7854         -DE/DX =    0.0                 !
 ! D28   D(2,7,27,24)          -97.9112         -DE/DX =    0.0                 !
 ! D29   D(2,7,27,28)           79.6716         -DE/DX =    0.0                 !
 ! D30   D(9,7,27,15)          115.6558         -DE/DX =    0.0                 !
 ! D31   D(9,7,27,24)          139.53           -DE/DX =    0.0                 !
 ! D32   D(9,7,27,28)          -42.8872         -DE/DX =    0.0                 !
 ! D33   D(10,7,27,15)          -0.2253         -DE/DX =    0.0                 !
 ! D34   D(10,7,27,24)          23.6488         -DE/DX =    0.0                 !
 ! D35   D(10,7,27,28)        -158.7683         -DE/DX =    0.0                 !
 ! D36   D(27,15,18,17)         -0.2793         -DE/DX =    0.0                 !
 ! D37   D(27,15,18,20)       -178.5648         -DE/DX =    0.0                 !
 ! D38   D(18,15,27,7)         165.3288         -DE/DX =    0.0                 !
 ! D39   D(18,15,27,24)        -10.4151         -DE/DX =    0.0                 !
 ! D40   D(18,15,27,28)        -89.7816         -DE/DX =    0.0                 !
 ! D41   D(14,17,18,15)        134.8746         -DE/DX =    0.0                 !
 ! D42   D(14,17,18,20)        -46.7065         -DE/DX =    0.0                 !
 ! D43   D(19,17,18,15)       -105.8239         -DE/DX =    0.0                 !
 ! D44   D(19,17,18,20)         72.5951         -DE/DX =    0.0                 !
 ! D45   D(24,17,18,15)         15.3474         -DE/DX =    0.0                 !
 ! D46   D(24,17,18,20)       -166.2337         -DE/DX =    0.0                 !
 ! D47   D(14,17,19,16)         60.0052         -DE/DX =    0.0                 !
 ! D48   D(14,17,19,21)        -58.9439         -DE/DX =    0.0                 !
 ! D49   D(14,17,19,26)       -179.0394         -DE/DX =    0.0                 !
 ! D50   D(18,17,19,16)        -58.4668         -DE/DX =    0.0                 !
 ! D51   D(18,17,19,21)       -177.4159         -DE/DX =    0.0                 !
 ! D52   D(18,17,19,26)         62.4886         -DE/DX =    0.0                 !
 ! D53   D(24,17,19,16)       -177.0026         -DE/DX =    0.0                 !
 ! D54   D(24,17,19,21)         64.0483         -DE/DX =    0.0                 !
 ! D55   D(24,17,19,26)        -56.0473         -DE/DX =    0.0                 !
 ! D56   D(14,17,24,23)        -21.0316         -DE/DX =    0.0                 !
 ! D57   D(14,17,24,25)         95.77           -DE/DX =    0.0                 !
 ! D58   D(14,17,24,27)       -140.2703         -DE/DX =    0.0                 !
 ! D59   D(18,17,24,23)         96.6686         -DE/DX =    0.0                 !
 ! D60   D(18,17,24,25)       -146.5298         -DE/DX =    0.0                 !
 ! D61   D(18,17,24,27)        -22.5701         -DE/DX =    0.0                 !
 ! D62   D(19,17,24,23)       -143.1798         -DE/DX =    0.0                 !
 ! D63   D(19,17,24,25)        -26.3782         -DE/DX =    0.0                 !
 ! D64   D(19,17,24,27)         97.5815         -DE/DX =    0.0                 !
 ! D65   D(15,18,20,22)          0.9614         -DE/DX =    0.0                 !
 ! D66   D(17,18,20,22)       -177.4448         -DE/DX =    0.0                 !
 ! D67   D(17,24,27,7)          -5.6623         -DE/DX =    0.0                 !
 ! D68   D(17,24,27,15)         18.5972         -DE/DX =    0.0                 !
 ! D69   D(17,24,27,28)        176.7551         -DE/DX =    0.0                 !
 ! D70   D(23,24,27,7)        -127.1322         -DE/DX =    0.0                 !
 ! D71   D(23,24,27,15)       -102.8728         -DE/DX =    0.0                 !
 ! D72   D(23,24,27,28)         55.2852         -DE/DX =    0.0                 !
 ! D73   D(25,24,27,7)         118.4025         -DE/DX =    0.0                 !
 ! D74   D(25,24,27,15)        142.6619         -DE/DX =    0.0                 !
 ! D75   D(25,24,27,28)        -59.1801         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   12       1.051 Angstoms.
 Leave Link  103 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.985573    1.281210    2.338586
      2          6           0       -2.289931    1.003162    1.014180
      3          1           0       -3.972136    0.833952    2.351166
      4          1           0       -3.091886    2.352707    2.469671
      5          1           0       -2.413821    0.883538    3.172306
      6          6           0       -2.117951   -0.469967    0.713993
      7          7           0       -0.971275    1.648213    0.904431
      8          1           0       -2.900676    1.384097    0.198089
      9          1           0       -1.096735    2.629178    0.699493
     10          1           0       -0.490175    1.602124    1.793944
     11          8           0       -3.153577   -1.200912    1.040125
     12          1           0       -3.009284   -2.117083    0.781261
     13          8           0       -1.127185   -0.925515    0.180998
     14          1           0        3.473540   -1.020827   -1.170262
     15          8           0        1.650738    0.395401    0.959743
     16          1           0        2.678523   -3.053186    0.014077
     17          6           0        2.467944   -1.051735   -0.763310
     18          6           0        2.495438   -0.409679    0.600049
     19          6           0        2.013409   -2.504991   -0.642670
     20          8           0        3.467842   -0.806626    1.366067
     21          1           0        2.041265   -2.969656   -1.622499
     22          1           0        3.414294   -0.395386    2.235983
     23          1           0        2.047886    0.407429   -2.152760
     24          7           0        1.541349   -0.265415   -1.593800
     25          1           0        1.060479   -0.861744   -2.252321
     26          1           0        1.001766   -2.563582   -0.252846
     27         29           0        0.208411    0.782212   -0.484380
     28         17           0       -0.775470    1.815592   -2.262720
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521604   0.000000
     3  H    1.083284   2.155453   0.000000
     4  H    1.084709   2.140761   1.759404   0.000000
     5  H    1.086339   2.164987   1.762123   1.764065   0.000000
     6  C    2.541395   1.513208   2.796166   3.463877   2.821847
     7  N    2.499777   1.472070   3.429465   2.728237   2.794445
     8  H    2.144650   1.088175   2.467068   2.476863   3.055087
     9  H    2.841012   2.041243   3.770781   2.681528   3.301027
    10  H    2.574224   2.050831   3.608966   2.790857   2.473189
    11  O    2.806271   2.367382   2.555296   3.830877   3.072193
    12  H    3.738210   3.210553   3.478547   4.778763   3.882706
    13  O    3.602558   2.401243   3.987368   4.454752   3.725055
    14  H    7.702696   6.487366   8.442674   8.230107   7.559466
    15  O    4.917442   3.987632   5.809052   5.348215   4.653423
    16  H    7.501487   6.491510   8.050037   8.279568   7.169670
    17  C    6.693671   5.479001   7.398000   7.276957   6.562468
    18  C    5.993588   5.006734   6.814876   6.507261   5.691198
    19  C    6.943560   5.794051   7.479194   7.703762   6.755482
    20  O    6.852110   6.045752   7.682134   7.364059   6.380683
    21  H    7.683043   6.441631   8.149750   8.451192   7.595067
    22  H    6.616630   5.998910   7.488917   7.066612   6.039807
    23  H    6.802308   5.403801   7.530467   7.181103   6.963465
    24  N    6.192635   4.805159   6.868033   6.695762   6.299145
    25  H    6.483765   5.037177   7.028136   7.062014   6.674080
    26  H    6.115293   5.016202   6.562302   6.952696   5.939742
    27  Cu   4.291814   2.921680   5.051729   4.699450   4.500858
    28  Cl   5.132459   3.700230   5.698265   5.296206   5.752601
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.416158   0.000000
     8  H    2.077588   2.071537   0.000000
     9  H    3.263095   1.009966   2.248518   0.000000
    10  H    2.847720   1.012331   2.899104   1.618819   0.000000
    11  O    1.308879   3.591430   2.730432   4.360759   3.939412
    12  H    1.874031   4.283236   3.551077   5.117765   4.604773
    13  O    1.213765   2.678011   2.912022   3.592437   3.065344
    14  H    5.926097   5.584309   6.948861   6.140515   5.601555
    15  O    3.874566   2.906467   4.719428   3.550506   2.595299
    16  H    5.492637   6.018049   7.130975   6.856502   5.905970
    17  C    4.852969   4.679670   5.973244   5.328775   4.725778
    18  C    4.615189   4.042978   5.700636   4.706192   3.792970
    19  C    4.801041   5.343311   6.322984   6.150942   5.391977
    20  O    5.633793   5.093634   6.835310   5.751907   4.653069
    21  H    5.385788   6.065104   6.833190   6.825366   6.243511
    22  H    5.738270   5.018221   6.870110   5.644304   4.407984
    23  H    5.132474   4.472281   5.564947   4.791676   4.842058
    24  N    4.331076   4.026960   5.065900   4.538430   4.369393
    25  H    4.365195   4.515860   5.170983   5.055029   4.984720
    26  H    3.879515   4.792849   5.569252   5.681145   4.875278
    27  Cu   2.901036   2.017527   3.239514   2.552693   2.520126
    28  Cl   3.985831   3.177609   3.279980   3.088663   4.072281
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962912   0.000000
    13  O    2.218155   2.307043   0.000000
    14  H    6.988342   6.858369   4.796004   0.000000
    15  O    5.063212   5.297191   3.173029   3.140897   0.000000
    16  H    6.204602   5.815154   4.363285   2.482981   3.720669
    17  C    5.905602   5.789706   3.719220   1.085259   2.393938
    18  C    5.721109   5.766284   3.683081   2.112862   1.221086
    19  C    5.588396   5.235027   3.610610   2.147808   3.333397
    20  O    6.641152   6.634189   4.746872   2.545365   2.216267
    21  H    6.099541   5.658002   4.179735   2.460460   4.259588
    22  H    6.724276   6.807556   5.012886   3.463696   2.316088
    23  H    6.311616   6.368407   4.159836   2.244483   3.137762
    24  N    5.463977   5.456908   3.272111   2.117403   2.639930
    25  H    5.358498   5.228907   3.272763   2.649343   3.499453
    26  H    4.560211   4.166205   2.721013   3.054736   3.262992
    27  Cu   4.190449   4.512352   2.267791   3.792421   2.077360
    28  Cl   5.065913   5.451759   3.689055   5.224253   4.276411
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.157425   0.000000
    18  C    2.713856   1.507229   0.000000
    19  C    1.083609   1.527452   2.483352   0.000000
    20  O    2.738236   2.365190   1.299970   3.005802   0.000000
    21  H    1.758253   2.144453   3.420449   1.084782   3.955420
    22  H    3.541487   3.212807   1.876374   3.834000   0.963711
    23  H    4.131433   2.058198   2.906187   3.280816   3.984012
    24  N    3.413225   1.471935   2.396680   2.478547   3.572828
    25  H    3.543591   2.057718   3.224823   2.489842   4.346397
    26  H    1.767052   2.167010   2.756408   1.085734   3.433556
    27  Cu   4.589139   2.923466   2.797693   3.753503   4.070928
    28  Cl   6.388964   4.581432   4.883248   5.391646   6.168453
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.837349   0.000000
    23  H    3.418467   4.666117   0.000000
    24  N    2.750211   4.265215   1.010809   0.000000
    25  H    2.408715   5.089479   1.611113   1.010194   0.000000
    26  H    1.766749   4.088476   3.678443   2.714936   2.626328
    27  Cu   4.327954   4.366326   2.511498   2.026094   2.560123
    28  Cl   5.589497   6.533059   3.156953   3.185230   3.246374
                   26         27         28
    26  H    0.000000
    27  Cu   3.446355   0.000000
    28  Cl   5.135691   2.279996   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.05D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.574330   -1.373278   -1.002261
      2          6           0        2.582991   -0.426635   -0.341662
      3          1           0        4.359509   -1.646805   -0.307868
      4          1           0        4.026516   -0.880174   -1.856058
      5          1           0        3.082317   -2.279527   -1.343976
      6          6           0        1.913879   -1.005090    0.886132
      7          7           0        1.529845    0.042368   -1.257036
      8          1           0        3.109662    0.455169    0.017733
      9          1           0        1.906735    0.762118   -1.856990
     10          1           0        1.240668   -0.713301   -1.865441
     11          8           0        2.719143   -1.697983    1.650733
     12          1           0        2.254153   -1.997635    2.438891
     13          8           0        0.747403   -0.809108    1.158438
     14          1           0       -3.832770    0.308220    0.277956
     15          8           0       -1.286043   -0.677386   -1.273816
     16          1           0       -3.482412   -1.823396    1.502153
     17          6           0       -2.825742   -0.057366    0.451247
     18          6           0       -2.389481   -0.822995   -0.771548
     19          6           0       -2.822894   -0.979877    1.668652
     20          8           0       -3.267863   -1.668178   -1.223249
     21          1           0       -3.181792   -0.430887    2.532686
     22          1           0       -2.922765   -2.156653   -1.978920
     23          1           0       -2.258861    1.907177    0.215884
     24          7           0       -1.883578    1.060675    0.621262
     25          1           0       -1.746009    1.264021    1.601170
     26          1           0       -1.822030   -1.346945    1.874441
     27         29           0       -0.104905    0.717195   -0.286153
     28         17           0        0.781520    2.757137    0.215117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6659500      0.3767318      0.3163489
 Leave Link  202 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41913-102.75045 -39.82076 -34.88877 -34.87478
 Alpha  occ. eigenvalues --  -34.84973 -19.80088 -19.78990 -19.76150 -19.74316
 Alpha  occ. eigenvalues --  -14.87947 -14.87652 -10.79476 -10.78278 -10.68168
 Alpha  occ. eigenvalues --  -10.67714 -10.61138 -10.60432  -9.82830  -7.47909
 Alpha  occ. eigenvalues --   -7.47583  -7.47568  -4.80241  -3.26000  -3.23255
 Alpha  occ. eigenvalues --   -3.18182  -1.32139  -1.30746  -1.22494  -1.20918
 Alpha  occ. eigenvalues --   -1.08840  -1.08523  -0.91390  -0.90542  -0.86896
 Alpha  occ. eigenvalues --   -0.81282  -0.80286  -0.73772  -0.73329  -0.67336
 Alpha  occ. eigenvalues --   -0.65525  -0.64743  -0.63826  -0.63138  -0.62434
 Alpha  occ. eigenvalues --   -0.59310  -0.58821  -0.58076  -0.57711  -0.56190
 Alpha  occ. eigenvalues --   -0.55498  -0.54168  -0.53922  -0.53445  -0.52708
 Alpha  occ. eigenvalues --   -0.51788  -0.50640  -0.48976  -0.48034  -0.47622
 Alpha  occ. eigenvalues --   -0.46520  -0.45301  -0.44757  -0.43762  -0.42869
 Alpha  occ. eigenvalues --   -0.42565  -0.41310  -0.39559  -0.34660  -0.34541
 Alpha  occ. eigenvalues --   -0.34355
 Alpha virt. eigenvalues --   -0.00529   0.00237   0.01179   0.01714   0.01937
 Alpha virt. eigenvalues --    0.02613   0.03577   0.03894   0.04163   0.04927
 Alpha virt. eigenvalues --    0.05186   0.05687   0.06099   0.06544   0.07412
 Alpha virt. eigenvalues --    0.07644   0.07945   0.08695   0.09160   0.09549
 Alpha virt. eigenvalues --    0.10469   0.10984   0.11495   0.11784   0.12144
 Alpha virt. eigenvalues --    0.12435   0.12694   0.13387   0.13894   0.14423
 Alpha virt. eigenvalues --    0.14628   0.14974   0.15673   0.15807   0.16249
 Alpha virt. eigenvalues --    0.16459   0.16884   0.17155   0.17221   0.17620
 Alpha virt. eigenvalues --    0.18286   0.18380   0.18692   0.18972   0.19854
 Alpha virt. eigenvalues --    0.19976   0.20478   0.20818   0.21496   0.21799
 Alpha virt. eigenvalues --    0.22304   0.23017   0.23579   0.24090   0.24399
 Alpha virt. eigenvalues --    0.25239   0.25427   0.26182   0.26585   0.27415
 Alpha virt. eigenvalues --    0.27646   0.28149   0.28658   0.28759   0.29279
 Alpha virt. eigenvalues --    0.29644   0.30507   0.30647   0.30858   0.32017
 Alpha virt. eigenvalues --    0.32494   0.33072   0.33194   0.33894   0.34538
 Alpha virt. eigenvalues --    0.35133   0.35798   0.36069   0.37038   0.37682
 Alpha virt. eigenvalues --    0.38777   0.39025   0.40007   0.40924   0.41240
 Alpha virt. eigenvalues --    0.41673   0.42171   0.42749   0.42898   0.43796
 Alpha virt. eigenvalues --    0.44808   0.44901   0.46350   0.46786   0.47524
 Alpha virt. eigenvalues --    0.49346   0.50204   0.52079   0.53030   0.54370
 Alpha virt. eigenvalues --    0.54847   0.56444   0.58302   0.59840   0.60401
 Alpha virt. eigenvalues --    0.63653   0.64957   0.71832   0.74362   0.75844
 Alpha virt. eigenvalues --    0.76490   0.77248   0.77877   0.79237   0.80807
 Alpha virt. eigenvalues --    0.81895   0.82808   0.83771   0.84978   0.85399
 Alpha virt. eigenvalues --    0.86535   0.87009   0.88700   0.88905   0.89511
 Alpha virt. eigenvalues --    0.91159   0.92393   0.94605   0.98665   0.99646
 Alpha virt. eigenvalues --    1.00667   1.03117   1.03367   1.04479   1.05401
 Alpha virt. eigenvalues --    1.05738   1.06668   1.08299   1.08692   1.10218
 Alpha virt. eigenvalues --    1.11266   1.11737   1.12412   1.13451   1.13900
 Alpha virt. eigenvalues --    1.16445   1.17797   1.17917   1.20745   1.21824
 Alpha virt. eigenvalues --    1.22767   1.23544   1.24046   1.26164   1.26522
 Alpha virt. eigenvalues --    1.27175   1.28733   1.29415   1.30258   1.32271
 Alpha virt. eigenvalues --    1.34203   1.34322   1.37443   1.39142   1.40568
 Alpha virt. eigenvalues --    1.41558   1.43600   1.44218   1.46368   1.46774
 Alpha virt. eigenvalues --    1.47504   1.48587   1.50402   1.51769   1.53906
 Alpha virt. eigenvalues --    1.57886   1.60397   1.60761   1.62969   1.64920
 Alpha virt. eigenvalues --    1.66897   1.67693   1.70012   1.71466   1.72326
 Alpha virt. eigenvalues --    1.74338   1.79656   1.80021   1.81416   1.82019
 Alpha virt. eigenvalues --    1.84143   1.86908   1.88414   1.90548   1.91440
 Alpha virt. eigenvalues --    1.93743   1.95133   1.98611   1.99030   2.00017
 Alpha virt. eigenvalues --    2.00313   2.02832   2.03913   2.05081   2.07149
 Alpha virt. eigenvalues --    2.08820   2.10019   2.13740   2.14515   2.15308
 Alpha virt. eigenvalues --    2.15819   2.17347   2.18397   2.20508   2.21783
 Alpha virt. eigenvalues --    2.23596   2.25172   2.25350   2.25570   2.27963
 Alpha virt. eigenvalues --    2.30198   2.35417   2.36612   2.38548   2.40141
 Alpha virt. eigenvalues --    2.41252   2.42069   2.42713   2.43954   2.45040
 Alpha virt. eigenvalues --    2.46052   2.48555   2.49151   2.49824   2.50592
 Alpha virt. eigenvalues --    2.51870   2.53844   2.54410   2.57023   2.58727
 Alpha virt. eigenvalues --    2.59223   2.61821   2.62765   2.63235   2.63675
 Alpha virt. eigenvalues --    2.64560   2.67077   2.68430   2.68757   2.72931
 Alpha virt. eigenvalues --    2.73497   2.74982   2.78571   2.79714   2.80328
 Alpha virt. eigenvalues --    2.81955   2.82461   2.83684   2.85248   2.85904
 Alpha virt. eigenvalues --    2.86995   2.88735   2.91101   2.93421   2.96959
 Alpha virt. eigenvalues --    2.98464   2.99730   3.01763   3.01884   3.02916
 Alpha virt. eigenvalues --    3.04612   3.06092   3.06675   3.12489   3.12923
 Alpha virt. eigenvalues --    3.17996   3.19712   3.23551   3.26083   3.36295
 Alpha virt. eigenvalues --    3.37973   3.41027   3.41971   3.49899   3.51104
 Alpha virt. eigenvalues --    3.52627   3.54367   3.60925   3.61415   3.61896
 Alpha virt. eigenvalues --    3.63898   3.66256   3.67585   3.70710   3.72871
 Alpha virt. eigenvalues --    4.02732   4.11343   4.18575   4.47454   4.51987
 Alpha virt. eigenvalues --    4.55008   4.60501   4.61930   4.65717   4.70153
 Alpha virt. eigenvalues --    4.73303   4.80222   4.90294   4.90598   4.93463
 Alpha virt. eigenvalues --    5.02125  40.61755
  Beta  occ. eigenvalues -- -325.41871-102.74971 -39.79228 -34.84995 -34.84587
  Beta  occ. eigenvalues --  -34.84119 -19.80083 -19.78990 -19.75995 -19.74305
  Beta  occ. eigenvalues --  -14.87747 -14.87439 -10.79479 -10.78277 -10.68171
  Beta  occ. eigenvalues --  -10.67721 -10.61138 -10.60425  -9.82757  -7.47659
  Beta  occ. eigenvalues --   -7.47539  -7.47526  -4.73789  -3.15941  -3.15156
  Beta  occ. eigenvalues --   -3.14518  -1.32041  -1.30739  -1.22272  -1.20900
  Beta  occ. eigenvalues --   -1.08487  -1.08171  -0.91292  -0.90433  -0.86298
  Beta  occ. eigenvalues --   -0.81256  -0.80265  -0.73627  -0.73287  -0.66627
  Beta  occ. eigenvalues --   -0.64954  -0.64525  -0.63268  -0.62879  -0.59709
  Beta  occ. eigenvalues --   -0.58575  -0.57798  -0.57619  -0.55740  -0.54417
  Beta  occ. eigenvalues --   -0.53224  -0.52181  -0.51866  -0.51159  -0.50655
  Beta  occ. eigenvalues --   -0.49981  -0.48707  -0.48224  -0.47216  -0.46627
  Beta  occ. eigenvalues --   -0.45261  -0.44712  -0.43877  -0.43297  -0.42291
  Beta  occ. eigenvalues --   -0.41406  -0.39603  -0.37492  -0.34291  -0.34109
  Beta virt. eigenvalues --   -0.03906  -0.00483   0.00266   0.01223   0.01724
  Beta virt. eigenvalues --    0.01949   0.02618   0.03607   0.03904   0.04179
  Beta virt. eigenvalues --    0.04943   0.05212   0.05714   0.06127   0.06551
  Beta virt. eigenvalues --    0.07420   0.07674   0.07985   0.08727   0.09248
  Beta virt. eigenvalues --    0.09574   0.10481   0.10997   0.11515   0.11801
  Beta virt. eigenvalues --    0.12171   0.12457   0.12715   0.13413   0.13908
  Beta virt. eigenvalues --    0.14439   0.14711   0.15010   0.15717   0.15850
  Beta virt. eigenvalues --    0.16276   0.16518   0.16959   0.17209   0.17237
  Beta virt. eigenvalues --    0.17632   0.18364   0.18403   0.18713   0.18992
  Beta virt. eigenvalues --    0.19905   0.20031   0.20491   0.20857   0.21609
  Beta virt. eigenvalues --    0.21817   0.22385   0.23064   0.23654   0.24142
  Beta virt. eigenvalues --    0.24458   0.25282   0.25476   0.26219   0.26657
  Beta virt. eigenvalues --    0.27515   0.27723   0.28184   0.28736   0.28794
  Beta virt. eigenvalues --    0.29364   0.29716   0.30546   0.30696   0.30877
  Beta virt. eigenvalues --    0.32083   0.32522   0.33103   0.33241   0.33936
  Beta virt. eigenvalues --    0.34589   0.35170   0.35848   0.36122   0.37110
  Beta virt. eigenvalues --    0.37745   0.38839   0.39116   0.40107   0.41061
  Beta virt. eigenvalues --    0.41279   0.41820   0.42211   0.42800   0.42971
  Beta virt. eigenvalues --    0.43829   0.44844   0.44926   0.46371   0.46939
  Beta virt. eigenvalues --    0.47580   0.49436   0.50268   0.52183   0.53121
  Beta virt. eigenvalues --    0.54441   0.55026   0.56549   0.58397   0.59924
  Beta virt. eigenvalues --    0.60651   0.63834   0.65439   0.72101   0.74403
  Beta virt. eigenvalues --    0.75937   0.76633   0.77364   0.77969   0.79298
  Beta virt. eigenvalues --    0.80880   0.81972   0.82874   0.83801   0.85034
  Beta virt. eigenvalues --    0.85476   0.86591   0.87035   0.88740   0.89219
  Beta virt. eigenvalues --    0.89772   0.91325   0.92463   0.94674   0.98761
  Beta virt. eigenvalues --    0.99807   1.00858   1.03306   1.03478   1.04800
  Beta virt. eigenvalues --    1.05624   1.05907   1.06843   1.08402   1.08811
  Beta virt. eigenvalues --    1.10405   1.11324   1.11858   1.12515   1.13594
  Beta virt. eigenvalues --    1.14213   1.16565   1.17892   1.18006   1.20837
  Beta virt. eigenvalues --    1.21979   1.22813   1.23577   1.24138   1.26244
  Beta virt. eigenvalues --    1.26628   1.27268   1.28842   1.29463   1.30536
  Beta virt. eigenvalues --    1.32306   1.34262   1.34414   1.37532   1.39209
  Beta virt. eigenvalues --    1.40677   1.41620   1.43685   1.44464   1.46431
  Beta virt. eigenvalues --    1.46835   1.47685   1.48737   1.50481   1.51846
  Beta virt. eigenvalues --    1.53996   1.57973   1.60532   1.60838   1.63011
  Beta virt. eigenvalues --    1.64986   1.66979   1.67805   1.70115   1.71557
  Beta virt. eigenvalues --    1.72439   1.74668   1.79733   1.80273   1.81528
  Beta virt. eigenvalues --    1.82245   1.84231   1.86976   1.88607   1.90816
  Beta virt. eigenvalues --    1.91525   1.93842   1.95198   1.98663   1.99094
  Beta virt. eigenvalues --    2.00058   2.00404   2.03003   2.04167   2.05172
  Beta virt. eigenvalues --    2.07316   2.08962   2.10363   2.13874   2.14579
  Beta virt. eigenvalues --    2.15440   2.15871   2.17508   2.18535   2.20686
  Beta virt. eigenvalues --    2.21985   2.23844   2.25242   2.25491   2.25630
  Beta virt. eigenvalues --    2.27983   2.30902   2.35588   2.36889   2.38947
  Beta virt. eigenvalues --    2.40363   2.41551   2.42247   2.43080   2.44384
  Beta virt. eigenvalues --    2.45540   2.46167   2.48832   2.49263   2.49939
  Beta virt. eigenvalues --    2.50764   2.52089   2.54352   2.54759   2.57420
  Beta virt. eigenvalues --    2.58926   2.59730   2.61933   2.62862   2.63570
  Beta virt. eigenvalues --    2.64331   2.64706   2.67428   2.68913   2.69337
  Beta virt. eigenvalues --    2.73260   2.73842   2.75580   2.78694   2.79907
  Beta virt. eigenvalues --    2.80999   2.82404   2.82727   2.83848   2.85329
  Beta virt. eigenvalues --    2.86034   2.87205   2.89075   2.92579   2.93938
  Beta virt. eigenvalues --    2.98026   2.99275   3.00225   3.02120   3.02511
  Beta virt. eigenvalues --    3.03107   3.04869   3.06649   3.07003   3.12692
  Beta virt. eigenvalues --    3.13155   3.18027   3.19876   3.23639   3.26116
  Beta virt. eigenvalues --    3.36411   3.38010   3.41034   3.41985   3.50003
  Beta virt. eigenvalues --    3.51191   3.52744   3.54439   3.60932   3.61431
  Beta virt. eigenvalues --    3.61908   3.63911   3.66281   3.67603   3.70788
  Beta virt. eigenvalues --    3.72941   4.03371   4.12945   4.20249   4.47509
  Beta virt. eigenvalues --    4.52057   4.55076   4.60581   4.62035   4.65840
  Beta virt. eigenvalues --    4.70183   4.73372   4.80320   4.90335   4.90690
  Beta virt. eigenvalues --    4.93535   5.02208  40.63678
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.453774  -0.137000   0.462031   0.420039   0.391683   0.000355
     2  C   -0.137000   8.710983  -0.158683  -0.005763  -0.020517  -1.904301
     3  H    0.462031  -0.158683   0.512008  -0.023429  -0.030921   0.053514
     4  H    0.420039  -0.005763  -0.023429   0.521547  -0.033144  -0.031734
     5  H    0.391683  -0.020517  -0.030921  -0.033144   0.522831  -0.014663
     6  C    0.000355  -1.904301   0.053514  -0.031734  -0.014663   6.385303
     7  N   -0.007638  -0.575284   0.026376  -0.026385  -0.008606   0.459329
     8  H   -0.029913   0.385409  -0.009930  -0.007754   0.009710  -0.034151
     9  H    0.000087  -0.077901  -0.000287  -0.001983   0.003455   0.021203
    10  H    0.022805  -0.133760   0.001702  -0.004521   0.001277   0.049449
    11  O   -0.035547  -0.139211   0.006913   0.001546  -0.007003   0.365008
    12  H    0.005779   0.001750  -0.000081  -0.000247   0.000160  -0.003200
    13  O   -0.026046  -0.161357  -0.001637  -0.000118  -0.000008   0.463518
    14  H   -0.000119   0.004736  -0.000021   0.000000   0.000057  -0.006639
    15  O   -0.004313   0.036742  -0.000110   0.000317   0.000291  -0.022034
    16  H    0.000069   0.001047   0.000002   0.000008  -0.000018   0.000682
    17  C   -0.006391   0.044067  -0.000529  -0.000321   0.001566  -0.064274
    18  C    0.008501   0.011573   0.000411   0.000120  -0.002460  -0.002145
    19  C    0.001086  -0.007611   0.000206   0.000154  -0.000560   0.028720
    20  O    0.000171  -0.000429   0.000005   0.000012   0.000039   0.001351
    21  H   -0.000009  -0.002490   0.000001  -0.000002  -0.000017   0.003386
    22  H    0.000002   0.001165   0.000001  -0.000003   0.000098  -0.001575
    23  H   -0.000493  -0.002235  -0.000055   0.000019   0.000038   0.000734
    24  N   -0.002317  -0.032494  -0.000109   0.000483  -0.000298   0.046132
    25  H   -0.000219  -0.002315   0.000005   0.000039   0.000046   0.006663
    26  H   -0.002491   0.001386  -0.000057  -0.000018   0.000262  -0.017019
    27  Cu  -0.023827   0.521537  -0.013875   0.011674   0.010861  -0.601449
    28  Cl   0.010213  -0.119655   0.000836  -0.000780  -0.000167   0.060095
               7          8          9         10         11         12
     1  C   -0.007638  -0.029913   0.000087   0.022805  -0.035547   0.005779
     2  C   -0.575284   0.385409  -0.077901  -0.133760  -0.139211   0.001750
     3  H    0.026376  -0.009930  -0.000287   0.001702   0.006913  -0.000081
     4  H   -0.026385  -0.007754  -0.001983  -0.004521   0.001546  -0.000247
     5  H   -0.008606   0.009710   0.003455   0.001277  -0.007003   0.000160
     6  C    0.459329  -0.034151   0.021203   0.049449   0.365008  -0.003200
     7  N    7.265701  -0.025704   0.356080   0.358655   0.007091   0.005321
     8  H   -0.025704   0.481893  -0.002163   0.004434  -0.005305   0.000269
     9  H    0.356080  -0.002163   0.330308  -0.015625  -0.000307   0.000342
    10  H    0.358655   0.004434  -0.015625   0.337635   0.002468   0.000145
    11  O    0.007091  -0.005305  -0.000307   0.002468   8.133537   0.233403
    12  H    0.005321   0.000269   0.000342   0.000145   0.233403   0.315788
    13  O    0.019244  -0.001398   0.004922   0.000697  -0.125339  -0.002173
    14  H   -0.001205   0.000204  -0.000107   0.000053  -0.000028  -0.000178
    15  O   -0.009808   0.001351  -0.001816   0.003993  -0.000169  -0.000168
    16  H    0.000040  -0.000064   0.000012  -0.000137  -0.000083   0.000151
    17  C   -0.024911   0.002245  -0.002812   0.000818   0.000225  -0.003009
    18  C    0.022450  -0.002411   0.002815   0.005774   0.000444   0.001347
    19  C    0.003766  -0.000693   0.000203  -0.001408  -0.000763   0.002142
    20  O    0.000039  -0.000002   0.000186  -0.001840  -0.000008   0.000027
    21  H   -0.000543  -0.000053  -0.000042   0.000144   0.000209   0.000357
    22  H    0.000168   0.000004   0.000314  -0.001651  -0.000011  -0.000017
    23  H   -0.002799   0.000532  -0.000406   0.000677   0.000024   0.000063
    24  N    0.032460   0.001717  -0.002690   0.002958  -0.000871   0.000947
    25  H    0.004919   0.000587   0.000154  -0.000029  -0.000613   0.000025
    26  H   -0.000460   0.000459  -0.000031  -0.000230   0.000691  -0.004368
    27  Cu  -0.413667   0.007182  -0.012475  -0.037804  -0.008186  -0.001075
    28  Cl   0.035558   0.001206   0.001262   0.004966   0.002919  -0.000304
              13         14         15         16         17         18
     1  C   -0.026046  -0.000119  -0.004313   0.000069  -0.006391   0.008501
     2  C   -0.161357   0.004736   0.036742   0.001047   0.044067   0.011573
     3  H   -0.001637  -0.000021  -0.000110   0.000002  -0.000529   0.000411
     4  H   -0.000118   0.000000   0.000317   0.000008  -0.000321   0.000120
     5  H   -0.000008   0.000057   0.000291  -0.000018   0.001566  -0.002460
     6  C    0.463518  -0.006639  -0.022034   0.000682  -0.064274  -0.002145
     7  N    0.019244  -0.001205  -0.009808   0.000040  -0.024911   0.022450
     8  H   -0.001398   0.000204   0.001351  -0.000064   0.002245  -0.002411
     9  H    0.004922  -0.000107  -0.001816   0.000012  -0.002812   0.002815
    10  H    0.000697   0.000053   0.003993  -0.000137   0.000818   0.005774
    11  O   -0.125339  -0.000028  -0.000169  -0.000083   0.000225   0.000444
    12  H   -0.002173  -0.000178  -0.000168   0.000151  -0.003009   0.001347
    13  O    8.221612  -0.002361  -0.015327   0.001198  -0.018185  -0.003052
    14  H   -0.002361   0.534968  -0.000374  -0.019853   0.754986  -0.233044
    15  O   -0.015327  -0.000374   7.984766   0.000865  -0.073457   0.441369
    16  H    0.001198  -0.019853   0.000865   0.515398  -0.225744   0.063267
    17  C   -0.018185   0.754986  -0.073457  -0.225744  10.578252  -2.340502
    18  C   -0.003052  -0.233044   0.441369   0.063267  -2.340502   6.342256
    19  C    0.012241  -0.139595  -0.032522   0.514454  -1.556689   0.592447
    20  O    0.001159  -0.006492  -0.115462   0.013216  -0.194926   0.380235
    21  H    0.002344  -0.019260  -0.001279  -0.013689  -0.092195   0.021716
    22  H    0.000216  -0.002974  -0.004008   0.000318  -0.021228   0.009504
    23  H    0.002057  -0.003285   0.001758  -0.000957  -0.016431  -0.001369
    24  N    0.012380  -0.157944   0.006765   0.032424  -1.198294   0.499535
    25  H   -0.002145  -0.004289   0.006729   0.003198  -0.124695   0.049126
    26  H   -0.010995   0.030857   0.004853  -0.050643   0.227641  -0.137079
    27  Cu   0.111032   0.046597   0.174948  -0.010487   0.486965  -0.372797
    28  Cl  -0.031918   0.000270  -0.000842  -0.000793   0.039158  -0.039421
              19         20         21         22         23         24
     1  C    0.001086   0.000171  -0.000009   0.000002  -0.000493  -0.002317
     2  C   -0.007611  -0.000429  -0.002490   0.001165  -0.002235  -0.032494
     3  H    0.000206   0.000005   0.000001   0.000001  -0.000055  -0.000109
     4  H    0.000154   0.000012  -0.000002  -0.000003   0.000019   0.000483
     5  H   -0.000560   0.000039  -0.000017   0.000098   0.000038  -0.000298
     6  C    0.028720   0.001351   0.003386  -0.001575   0.000734   0.046132
     7  N    0.003766   0.000039  -0.000543   0.000168  -0.002799   0.032460
     8  H   -0.000693  -0.000002  -0.000053   0.000004   0.000532   0.001717
     9  H    0.000203   0.000186  -0.000042   0.000314  -0.000406  -0.002690
    10  H   -0.001408  -0.001840   0.000144  -0.001651   0.000677   0.002958
    11  O   -0.000763  -0.000008   0.000209  -0.000011   0.000024  -0.000871
    12  H    0.002142   0.000027   0.000357  -0.000017   0.000063   0.000947
    13  O    0.012241   0.001159   0.002344   0.000216   0.002057   0.012380
    14  H   -0.139595  -0.006492  -0.019260  -0.002974  -0.003285  -0.157944
    15  O   -0.032522  -0.115462  -0.001279  -0.004008   0.001758   0.006765
    16  H    0.514454   0.013216  -0.013689   0.000318  -0.000957   0.032424
    17  C   -1.556689  -0.194926  -0.092195  -0.021228  -0.016431  -1.198294
    18  C    0.592447   0.380235   0.021716   0.009504  -0.001369   0.499535
    19  C    6.094231   0.005747   0.445820   0.010094  -0.005152   0.430536
    20  O    0.005747   8.089903   0.000112   0.246234   0.001240   0.017220
    21  H    0.445820   0.000112   0.510452   0.000267   0.000901   0.004876
    22  H    0.010094   0.246234   0.000267   0.310835  -0.000369   0.004466
    23  H   -0.005152   0.001240   0.000901  -0.000369   0.308869   0.326445
    24  N    0.430536   0.017220   0.004876   0.004466   0.326445   7.391107
    25  H    0.029028   0.000276   0.001477   0.000544  -0.018159   0.375057
    26  H    0.271277  -0.009454  -0.046442  -0.001752   0.000095  -0.061787
    27  Cu  -0.190176  -0.001303  -0.002955   0.003847  -0.015533  -0.181237
    28  Cl  -0.005878  -0.000125   0.001759  -0.000256  -0.000281   0.030967
              25         26         27         28
     1  C   -0.000219  -0.002491  -0.023827   0.010213
     2  C   -0.002315   0.001386   0.521537  -0.119655
     3  H    0.000005  -0.000057  -0.013875   0.000836
     4  H    0.000039  -0.000018   0.011674  -0.000780
     5  H    0.000046   0.000262   0.010861  -0.000167
     6  C    0.006663  -0.017019  -0.601449   0.060095
     7  N    0.004919  -0.000460  -0.413667   0.035558
     8  H    0.000587   0.000459   0.007182   0.001206
     9  H    0.000154  -0.000031  -0.012475   0.001262
    10  H   -0.000029  -0.000230  -0.037804   0.004966
    11  O   -0.000613   0.000691  -0.008186   0.002919
    12  H    0.000025  -0.004368  -0.001075  -0.000304
    13  O   -0.002145  -0.010995   0.111032  -0.031918
    14  H   -0.004289   0.030857   0.046597   0.000270
    15  O    0.006729   0.004853   0.174948  -0.000842
    16  H    0.003198  -0.050643  -0.010487  -0.000793
    17  C   -0.124695   0.227641   0.486965   0.039158
    18  C    0.049126  -0.137079  -0.372797  -0.039421
    19  C    0.029028   0.271277  -0.190176  -0.005878
    20  O    0.000276  -0.009454  -0.001303  -0.000125
    21  H    0.001477  -0.046442  -0.002955   0.001759
    22  H    0.000544  -0.001752   0.003847  -0.000256
    23  H   -0.018159   0.000095  -0.015533  -0.000281
    24  N    0.375057  -0.061787  -0.181237   0.030967
    25  H    0.338643  -0.007290  -0.041638  -0.017590
    26  H   -0.007290   0.572356   0.049485   0.002138
    27  Cu  -0.041638   0.049485  29.327470  -0.002745
    28  Cl  -0.017590   0.002138  -0.002745  17.509672
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.002258   0.017455  -0.000317   0.000226   0.000916  -0.011864
     2  C    0.017455  -0.124074   0.004283  -0.000209  -0.004274   0.102760
     3  H   -0.000317   0.004283   0.000416   0.000049   0.000317  -0.003973
     4  H    0.000226  -0.000209   0.000049  -0.000068  -0.000009   0.000368
     5  H    0.000916  -0.004274   0.000317  -0.000009  -0.000430   0.003005
     6  C   -0.011864   0.102760  -0.003973   0.000368   0.003005  -0.087697
     7  N   -0.005273   0.020167  -0.000410  -0.000232   0.000667  -0.019317
     8  H    0.001880  -0.009359   0.000511  -0.000165  -0.000219   0.006063
     9  H   -0.000268  -0.000596   0.000021   0.000060  -0.000063   0.000789
    10  H   -0.001457   0.008936  -0.000298   0.000085   0.000470  -0.007286
    11  O   -0.000123   0.000327  -0.000098   0.000012   0.000011  -0.000025
    12  H   -0.000348   0.002328  -0.000121   0.000005   0.000088  -0.002053
    13  O    0.001265  -0.010984   0.000174   0.000014  -0.000273   0.011143
    14  H    0.000046  -0.000445   0.000003  -0.000002  -0.000009   0.000378
    15  O    0.001675  -0.006035  -0.000004  -0.000026  -0.000150   0.001555
    16  H    0.000009  -0.000025   0.000001   0.000000  -0.000003  -0.000028
    17  C    0.001648  -0.012314   0.000127  -0.000060  -0.000366   0.010937
    18  C   -0.002064   0.016125  -0.000139   0.000044   0.000461  -0.014524
    19  C    0.000185  -0.000837  -0.000011   0.000006   0.000008   0.000575
    20  O    0.000039  -0.000199  -0.000001   0.000001  -0.000004   0.000071
    21  H    0.000005   0.000137  -0.000002   0.000001   0.000004  -0.000122
    22  H   -0.000021   0.000044  -0.000002   0.000001   0.000007  -0.000013
    23  H   -0.000056   0.000302  -0.000004   0.000002   0.000010  -0.000185
    24  N   -0.001766   0.011646  -0.000043   0.000018   0.000174  -0.009184
    25  H    0.000060  -0.000466   0.000008  -0.000006  -0.000013   0.000205
    26  H    0.000193  -0.001736   0.000020  -0.000004  -0.000041   0.001776
    27  Cu   0.001512  -0.020684   0.000111  -0.000129  -0.000070   0.019892
    28  Cl   0.000769   0.003508  -0.000042   0.000015  -0.000019  -0.004909
               7          8          9         10         11         12
     1  C   -0.005273   0.001880  -0.000268  -0.001457  -0.000123  -0.000348
     2  C    0.020167  -0.009359  -0.000596   0.008936   0.000327   0.002328
     3  H   -0.000410   0.000511   0.000021  -0.000298  -0.000098  -0.000121
     4  H   -0.000232  -0.000165   0.000060   0.000085   0.000012   0.000005
     5  H    0.000667  -0.000219  -0.000063   0.000470   0.000011   0.000088
     6  C   -0.019317   0.006063   0.000789  -0.007286  -0.000025  -0.002053
     7  N    0.150775   0.001339  -0.002530  -0.006708  -0.000102  -0.000296
     8  H    0.001339  -0.000659   0.000264   0.000696   0.000107   0.000146
     9  H   -0.002530   0.000264  -0.003007   0.000415   0.000012   0.000026
    10  H   -0.006708   0.000696   0.000415  -0.002324  -0.000020  -0.000111
    11  O   -0.000102   0.000107   0.000012  -0.000020  -0.000173   0.000096
    12  H   -0.000296   0.000146   0.000026  -0.000111   0.000096  -0.000171
    13  O   -0.005567  -0.000312  -0.000194   0.001117   0.000204   0.000305
    14  H   -0.000006  -0.000023  -0.000007   0.000100   0.000006   0.000013
    15  O   -0.019356  -0.000119   0.000254   0.002999   0.000153   0.000077
    16  H   -0.000033  -0.000003  -0.000001   0.000014   0.000005   0.000002
    17  C    0.001455  -0.000654  -0.000186   0.002522  -0.000035   0.000344
    18  C   -0.000126   0.000711   0.000369  -0.003424  -0.000004  -0.000389
    19  C   -0.000983  -0.000011  -0.000004   0.000282   0.000067  -0.000037
    20  O   -0.000306   0.000001  -0.000004   0.000161   0.000002   0.000003
    21  H   -0.000105   0.000013   0.000004  -0.000005  -0.000002  -0.000006
    22  H    0.000058   0.000004   0.000008  -0.000038   0.000000   0.000000
    23  H    0.000034   0.000036   0.000025  -0.000092  -0.000005  -0.000005
    24  N    0.009494   0.000435  -0.000046  -0.002244  -0.000138  -0.000281
    25  H   -0.000208  -0.000065   0.000012   0.000093   0.000037   0.000016
    26  H    0.000475  -0.000084  -0.000016   0.000148  -0.000018   0.000107
    27  Cu  -0.022836  -0.000087   0.001630   0.002616  -0.000363   0.000160
    28  Cl  -0.017874   0.000182  -0.000129   0.000676   0.000059   0.000021
              13         14         15         16         17         18
     1  C    0.001265   0.000046   0.001675   0.000009   0.001648  -0.002064
     2  C   -0.010984  -0.000445  -0.006035  -0.000025  -0.012314   0.016125
     3  H    0.000174   0.000003  -0.000004   0.000001   0.000127  -0.000139
     4  H    0.000014  -0.000002  -0.000026   0.000000  -0.000060   0.000044
     5  H   -0.000273  -0.000009  -0.000150  -0.000003  -0.000366   0.000461
     6  C    0.011143   0.000378   0.001555  -0.000028   0.010937  -0.014524
     7  N   -0.005567  -0.000006  -0.019356  -0.000033   0.001455  -0.000126
     8  H   -0.000312  -0.000023  -0.000119  -0.000003  -0.000654   0.000711
     9  H   -0.000194  -0.000007   0.000254  -0.000001  -0.000186   0.000369
    10  H    0.001117   0.000100   0.002999   0.000014   0.002522  -0.003424
    11  O    0.000204   0.000006   0.000153   0.000005  -0.000035  -0.000004
    12  H    0.000305   0.000013   0.000077   0.000002   0.000344  -0.000389
    13  O    0.003232  -0.000060   0.003670   0.000026  -0.004573   0.003826
    14  H   -0.000060   0.000577  -0.001414  -0.000118  -0.006237   0.009658
    15  O    0.003670  -0.001414   0.068185  -0.000071  -0.023275   0.015511
    16  H    0.000026  -0.000118  -0.000071   0.000036  -0.001038   0.000109
    17  C   -0.004573  -0.006237  -0.023275  -0.001038  -0.089330   0.095032
    18  C    0.003826   0.009658   0.015511   0.000109   0.095032  -0.098670
    19  C    0.001116  -0.001098   0.005154   0.000711   0.003248  -0.002083
    20  O    0.000088  -0.000413   0.000834  -0.000026  -0.002868   0.001458
    21  H    0.000076   0.000116   0.000541   0.000174   0.000516  -0.001658
    22  H    0.000016   0.000099   0.000187   0.000023   0.000879  -0.000846
    23  H    0.000083   0.000404   0.000946   0.000040   0.002724  -0.002805
    24  N   -0.002190   0.001472  -0.013298   0.000169   0.031294  -0.038753
    25  H    0.000202  -0.000383  -0.000808  -0.000103  -0.002748   0.002484
    26  H   -0.000670  -0.000400  -0.001285  -0.000028  -0.004521   0.005800
    27  Cu  -0.003580  -0.000905  -0.016140   0.000197  -0.002092   0.015738
    28  Cl   0.002096  -0.000194   0.003641  -0.000005  -0.004630   0.000264
              19         20         21         22         23         24
     1  C    0.000185   0.000039   0.000005  -0.000021  -0.000056  -0.001766
     2  C   -0.000837  -0.000199   0.000137   0.000044   0.000302   0.011646
     3  H   -0.000011  -0.000001  -0.000002  -0.000002  -0.000004  -0.000043
     4  H    0.000006   0.000001   0.000001   0.000001   0.000002   0.000018
     5  H    0.000008  -0.000004   0.000004   0.000007   0.000010   0.000174
     6  C    0.000575   0.000071  -0.000122  -0.000013  -0.000185  -0.009184
     7  N   -0.000983  -0.000306  -0.000105   0.000058   0.000034   0.009494
     8  H   -0.000011   0.000001   0.000013   0.000004   0.000036   0.000435
     9  H   -0.000004  -0.000004   0.000004   0.000008   0.000025  -0.000046
    10  H    0.000282   0.000161  -0.000005  -0.000038  -0.000092  -0.002244
    11  O    0.000067   0.000002  -0.000002   0.000000  -0.000005  -0.000138
    12  H   -0.000037   0.000003  -0.000006   0.000000  -0.000005  -0.000281
    13  O    0.001116   0.000088   0.000076   0.000016   0.000083  -0.002190
    14  H   -0.001098  -0.000413   0.000116   0.000099   0.000404   0.001472
    15  O    0.005154   0.000834   0.000541   0.000187   0.000946  -0.013298
    16  H    0.000711  -0.000026   0.000174   0.000023   0.000040   0.000169
    17  C    0.003248  -0.002868   0.000516   0.000879   0.002724   0.031294
    18  C   -0.002083   0.001458  -0.001658  -0.000846  -0.002805  -0.038753
    19  C   -0.003224   0.000683   0.000610  -0.000167   0.000065   0.000381
    20  O    0.000683   0.002223   0.000093   0.000188   0.000070   0.000236
    21  H    0.000610   0.000093  -0.000205  -0.000023  -0.000100  -0.000507
    22  H   -0.000167   0.000188  -0.000023  -0.000195  -0.000014  -0.000153
    23  H    0.000065   0.000070  -0.000100  -0.000014  -0.002844  -0.004315
    24  N    0.000381   0.000236  -0.000507  -0.000153  -0.004315   0.122375
    25  H    0.000039  -0.000061   0.000287   0.000027   0.000575  -0.000728
    26  H   -0.000386  -0.000164   0.000070   0.000026   0.000125   0.003084
    27  Cu  -0.006245  -0.001461  -0.000057  -0.000081   0.001161  -0.022040
    28  Cl   0.001786   0.000046   0.000172  -0.000023   0.000540  -0.010275
              25         26         27         28
     1  C    0.000060   0.000193   0.001512   0.000769
     2  C   -0.000466  -0.001736  -0.020684   0.003508
     3  H    0.000008   0.000020   0.000111  -0.000042
     4  H   -0.000006  -0.000004  -0.000129   0.000015
     5  H   -0.000013  -0.000041  -0.000070  -0.000019
     6  C    0.000205   0.001776   0.019892  -0.004909
     7  N   -0.000208   0.000475  -0.022836  -0.017874
     8  H   -0.000065  -0.000084  -0.000087   0.000182
     9  H    0.000012  -0.000016   0.001630  -0.000129
    10  H    0.000093   0.000148   0.002616   0.000676
    11  O    0.000037  -0.000018  -0.000363   0.000059
    12  H    0.000016   0.000107   0.000160   0.000021
    13  O    0.000202  -0.000670  -0.003580   0.002096
    14  H   -0.000383  -0.000400  -0.000905  -0.000194
    15  O   -0.000808  -0.001285  -0.016140   0.003641
    16  H   -0.000103  -0.000028   0.000197  -0.000005
    17  C   -0.002748  -0.004521  -0.002092  -0.004630
    18  C    0.002484   0.005800   0.015738   0.000264
    19  C    0.000039  -0.000386  -0.006245   0.001786
    20  O   -0.000061  -0.000164  -0.001461   0.000046
    21  H    0.000287   0.000070  -0.000057   0.000172
    22  H    0.000027   0.000026  -0.000081  -0.000023
    23  H    0.000575   0.000125   0.001161   0.000540
    24  N   -0.000728   0.003084  -0.022040  -0.010275
    25  H   -0.003168  -0.000185   0.002353  -0.000556
    26  H   -0.000185  -0.000802  -0.001076  -0.000266
    27  Cu   0.002353  -0.001076   0.797368   0.008583
    28  Cl  -0.000556  -0.000266   0.008583   0.097408
 Mulliken charges and spin densities:
               1          2
     1  C   -0.500272   0.002068
     2  C   -0.239391  -0.004217
     3  H    0.175715   0.000576
     4  H    0.180243  -0.000007
     5  H    0.176010   0.000195
     6  C    0.757743  -0.001664
     7  N   -0.500185   0.082197
     8  H    0.222338   0.000625
     9  H    0.397300  -0.003163
    10  H    0.398351  -0.002679
    11  O   -0.431034  -0.000007
    12  H    0.446806  -0.000083
    13  O   -0.450560   0.000250
    14  H    0.225042   0.001156
    15  O   -0.383056   0.023404
    16  H    0.176117   0.000033
    17  C   -0.171330  -0.004201
    18  C    0.681386   0.002102
    19  C   -0.501106  -0.000172
    20  O   -0.427132   0.000689
    21  H    0.185156   0.000024
    22  H    0.445769  -0.000012
    23  H    0.424073  -0.003285
    24  N   -0.578434   0.074816
    25  H    0.402466  -0.003103
    26  H    0.188616   0.000141
    27  Cu   0.179631   0.753474
    28  Cl  -0.480263   0.080844
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.031696   0.002832
     2  C   -0.017054  -0.003592
     6  C    0.757743  -0.001664
     7  N    0.295466   0.076355
    11  O    0.015772  -0.000090
    13  O   -0.450560   0.000250
    15  O   -0.383056   0.023404
    17  C    0.053713  -0.003045
    18  C    0.681386   0.002102
    19  C    0.048783   0.000025
    20  O    0.018637   0.000677
    24  N    0.248105   0.068429
    27  Cu   0.179631   0.753474
    28  Cl  -0.480263   0.080844
 APT charges:
               1
     1  C    0.038396
     2  C    0.289238
     3  H    0.021325
     4  H    0.008361
     5  H    0.000006
     6  C    1.554187
     7  N   -0.680366
     8  H    0.036257
     9  H    0.258306
    10  H    0.241944
    11  O   -0.960950
    12  H    0.420464
    13  O   -1.182716
    14  H    0.009608
    15  O   -1.203208
    16  H    0.034402
    17  C    0.270474
    18  C    1.594501
    19  C    0.034329
    20  O   -0.970492
    21  H    0.013617
    22  H    0.436394
    23  H    0.250644
    24  N   -0.678007
    25  H    0.257840
    26  H    0.033443
    27  Cu   1.778089
    28  Cl  -0.906086
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.068088
     2  C    0.325494
     6  C    1.554187
     7  N   -0.180116
    11  O   -0.540485
    13  O   -1.182716
    15  O   -1.203208
    17  C    0.280082
    18  C    1.594501
    19  C    0.115792
    20  O   -0.534098
    24  N   -0.169522
    27  Cu   1.778089
    28  Cl  -0.906086
 Electronic spatial extent (au):  <R**2>=           3788.8851
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.2389    Y=             -7.8602    Z=             -2.1471  Tot=              9.1848
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.8964   YY=           -101.3098   ZZ=            -74.9371
   XY=            -10.0974   XZ=             -4.3701   YZ=             -0.3129
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.4847   YY=            -23.9287   ZZ=              2.4440
   XY=            -10.0974   XZ=             -4.3701   YZ=             -0.3129
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -32.4782  YYY=            -73.8219  ZZZ=             -7.0471  XYY=            -36.3641
  XXY=             -8.3474  XXZ=            -13.4792  XZZ=             -3.5194  YZZ=            -25.1980
  YYZ=            -11.2802  XYZ=            -24.0150
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2514.7181 YYYY=          -1385.5372 ZZZZ=           -561.0192 XXXY=            -33.2102
 XXXZ=            -28.2847 YYYX=            -52.1595 YYYZ=             -5.8084 ZZZX=             65.9750
 ZZZY=            -22.9729 XXYY=           -611.3400 XXZZ=           -458.1282 YYZZ=           -252.3779
 XXYZ=             21.5047 YYXZ=             50.9103 ZZXY=              0.1572
 N-N= 1.581558892850D+03 E-N=-9.670284257637D+03  KE= 2.739213081342D+03
  Exact polarizability: 170.434   4.362 153.194  -5.801   2.654 142.881
 Approx polarizability: 147.023   3.824 133.757  -3.278   1.707 128.287
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00207       2.32275       0.82882       0.77479
     2  C(13)             -0.00222      -2.49197      -0.88920      -0.83123
     3  H(1)               0.00041       1.81598       0.64799       0.60574
     4  H(1)               0.00004       0.19686       0.07025       0.06567
     5  H(1)              -0.00003      -0.12999      -0.04638      -0.04336
     6  C(13)              0.00004       0.04253       0.01518       0.01419
     7  N(14)              0.07101      22.94391       8.18696       7.65326
     8  H(1)               0.00006       0.25353       0.09047       0.08457
     9  H(1)              -0.00151      -6.76305      -2.41323      -2.25591
    10  H(1)              -0.00098      -4.36428      -1.55728      -1.45577
    11  O(17)             -0.00031       0.18989       0.06776       0.06334
    12  H(1)               0.00002       0.07396       0.02639       0.02467
    13  O(17)              0.00309      -1.87204      -0.66799      -0.62445
    14  H(1)               0.00065       2.91553       1.04033       0.97252
    15  O(17)              0.05350     -32.42901     -11.57148     -10.81715
    16  H(1)               0.00006       0.26794       0.09561       0.08938
    17  C(13)             -0.00194      -2.18186      -0.77854      -0.72779
    18  C(13)             -0.00226      -2.53534      -0.90467      -0.84570
    19  C(13)             -0.00005      -0.05301      -0.01892      -0.01768
    20  O(17)              0.00006      -0.03348      -0.01195      -0.01117
    21  H(1)               0.00003       0.11433       0.04080       0.03814
    22  H(1)              -0.00001      -0.03638      -0.01298      -0.01213
    23  H(1)              -0.00149      -6.63920      -2.36903      -2.21460
    24  N(14)              0.06817      22.02496       7.85905       7.34674
    25  H(1)              -0.00138      -6.18226      -2.20598      -2.06218
    26  H(1)              -0.00003      -0.12101      -0.04318      -0.04036
    27  Cu(63)             0.01778      21.09330       7.52661       7.03597
    28  Cl(35)             0.05216      22.86979       8.16051       7.62854
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003063      0.000113     -0.003176
     2   Atom        0.008010     -0.002979     -0.005031
     3   Atom        0.001533     -0.000478     -0.001056
     4   Atom        0.002267     -0.001239     -0.001028
     5   Atom        0.000603      0.001049     -0.001652
     6   Atom        0.002068     -0.001017     -0.001051
     7   Atom        0.064427     -0.044069     -0.020359
     8   Atom        0.007663     -0.004103     -0.003560
     9   Atom        0.004477     -0.005385      0.000909
    10   Atom       -0.001729      0.001203      0.000527
    11   Atom        0.001575     -0.000897     -0.000678
    12   Atom       -0.000322      0.000085      0.000236
    13   Atom       -0.005225      0.000215      0.005010
    14   Atom        0.005354     -0.002315     -0.003039
    15   Atom       -0.005520      0.027262     -0.021743
    16   Atom        0.000777      0.000037     -0.000814
    17   Atom        0.007373     -0.002089     -0.005283
    18   Atom        0.006752     -0.004965     -0.001787
    19   Atom        0.000837     -0.000126     -0.000712
    20   Atom        0.006493     -0.001148     -0.005345
    21   Atom        0.000579     -0.001303      0.000725
    22   Atom        0.000372      0.000697     -0.001069
    23   Atom        0.008630      0.001697     -0.010327
    24   Atom        0.102149     -0.068153     -0.033996
    25   Atom       -0.000348     -0.011733      0.012081
    26   Atom       -0.001230      0.000598      0.000631
    27   Atom        1.937684     -0.275787     -1.661897
    28   Atom       -0.150798      0.364078     -0.213280
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004538     -0.000928      0.000516
     2   Atom       -0.006607      0.001325     -0.000921
     3   Atom       -0.001502      0.000283     -0.000048
     4   Atom       -0.001436     -0.001543      0.000444
     5   Atom       -0.002417     -0.000652      0.000789
     6   Atom       -0.005949      0.003221     -0.005176
     7   Atom       -0.071281     -0.093594      0.046270
     8   Atom       -0.000949      0.002061      0.000295
     9   Atom        0.002988     -0.016131     -0.005312
    10   Atom       -0.004153     -0.006876      0.015374
    11   Atom       -0.002276      0.001425     -0.001761
    12   Atom       -0.001361      0.001386     -0.001649
    13   Atom       -0.011927      0.014591     -0.017249
    14   Atom        0.001085     -0.000789      0.000271
    15   Atom        0.085732      0.069808      0.071955
    16   Atom        0.001863     -0.001280     -0.001048
    17   Atom        0.006974     -0.002120      0.001773
    18   Atom        0.009125     -0.003318      0.006251
    19   Atom        0.002626     -0.003001     -0.002114
    20   Atom        0.010847     -0.004233      0.000363
    21   Atom        0.001142     -0.002556     -0.001228
    22   Atom        0.002501      0.001331      0.001916
    23   Atom       -0.014389     -0.003494     -0.001936
    24   Atom       -0.036986     -0.085659      0.017532
    25   Atom       -0.003017     -0.010058      0.006881
    26   Atom        0.002687     -0.002898     -0.003936
    27   Atom        0.226616     -2.176908      2.167955
    28   Atom        0.231981      0.048773      0.124405
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0034    -0.453    -0.162    -0.151  0.3971  0.3939  0.8290
     1 C(13)  Bbb    -0.0031    -0.416    -0.148    -0.139  0.4406  0.7105 -0.5487
              Bcc     0.0065     0.869     0.310     0.290  0.8051 -0.5831 -0.1086
 
              Baa    -0.0062    -0.826    -0.295    -0.275  0.3866  0.8825  0.2677
     2 C(13)  Bbb    -0.0051    -0.686    -0.245    -0.229 -0.1993 -0.2035  0.9586
              Bcc     0.0113     1.511     0.539     0.504  0.9004 -0.4240  0.0972
 
              Baa    -0.0013    -0.701    -0.250    -0.234  0.4634  0.8116 -0.3557
     3 H(1)   Bbb    -0.0010    -0.556    -0.199    -0.186  0.1016  0.3501  0.9312
              Bcc     0.0024     1.258     0.449     0.419  0.8803 -0.4677  0.0798
 
              Baa    -0.0018    -0.961    -0.343    -0.320  0.4407  0.7899  0.4264
     4 H(1)   Bbb    -0.0016    -0.835    -0.298    -0.278  0.1389 -0.5292  0.8370
              Bcc     0.0034     1.795     0.641     0.599  0.8869 -0.3097 -0.3429
 
              Baa    -0.0019    -0.995    -0.355    -0.332 -0.0063 -0.2663  0.9639
     5 H(1)   Bbb    -0.0016    -0.850    -0.303    -0.283  0.7519  0.6342  0.1802
              Bcc     0.0035     1.845     0.658     0.615 -0.6593  0.7258  0.1962
 
              Baa    -0.0069    -0.929    -0.331    -0.310  0.3401  0.7900  0.5101
     6 C(13)  Bbb    -0.0029    -0.383    -0.137    -0.128 -0.6763 -0.1715  0.7164
              Bcc     0.0098     1.311     0.468     0.437  0.6534 -0.5886  0.4760
 
              Baa    -0.0808    -3.115    -1.111    -1.039  0.4771 -0.1623  0.8637
     7 N(14)  Bbb    -0.0794    -3.062    -1.093    -1.021  0.4131  0.9089 -0.0574
              Bcc     0.1601     6.176     2.204     2.060  0.7757 -0.3842 -0.5007
 
              Baa    -0.0045    -2.411    -0.860    -0.804  0.1615  0.7904 -0.5909
     8 H(1)   Bbb    -0.0036    -1.908    -0.681    -0.636 -0.0932  0.6083  0.7882
              Bcc     0.0081     4.318     1.541     1.440  0.9825 -0.0722  0.1719
 
              Baa    -0.0140    -7.492    -2.673    -2.499  0.6131  0.2486  0.7499
     9 H(1)   Bbb    -0.0062    -3.301    -1.178    -1.101 -0.3296  0.9431 -0.0432
              Bcc     0.0202    10.793     3.851     3.600  0.7180  0.2207 -0.6602
 
              Baa    -0.0149    -7.936    -2.832    -2.647  0.1765 -0.6561  0.7338
    10 H(1)   Bbb    -0.0043    -2.284    -0.815    -0.762  0.9197  0.3755  0.1145
              Bcc     0.0192    10.221     3.647     3.409 -0.3507  0.6546  0.6697
 
              Baa    -0.0027     0.198     0.071     0.066  0.2593  0.8154  0.5175
    11 O(17)  Bbb    -0.0012     0.086     0.031     0.029 -0.6102 -0.2771  0.7422
              Bcc     0.0039    -0.284    -0.101    -0.095  0.7486 -0.5083  0.4257
 
              Baa    -0.0015    -0.803    -0.287    -0.268  0.4752  0.7958  0.3755
    12 H(1)   Bbb    -0.0015    -0.776    -0.277    -0.259  0.7176 -0.1035 -0.6887
              Bcc     0.0030     1.580     0.564     0.527  0.5092 -0.5967  0.6202
 
              Baa    -0.0156     1.129     0.403     0.377  0.7435 -0.1500 -0.6517
    13 O(17)  Bbb    -0.0145     1.047     0.374     0.349  0.4749  0.8045  0.3566
              Bcc     0.0301    -2.177    -0.777    -0.726  0.4708 -0.5747  0.6694
 
              Baa    -0.0033    -1.748    -0.624    -0.583  0.1336 -0.4057  0.9042
    14 H(1)   Bbb    -0.0023    -1.223    -0.436    -0.408 -0.0851  0.9043  0.4183
              Bcc     0.0056     2.971     1.060     0.991  0.9874  0.1329 -0.0863
 
              Baa    -0.0844     6.106     2.179     2.037  0.7377 -0.1410 -0.6602
    15 O(17)  Bbb    -0.0704     5.097     1.819     1.700 -0.3659  0.7384 -0.5665
              Bcc     0.1548   -11.202    -3.997    -3.737  0.5673  0.6595  0.4931
 
              Baa    -0.0015    -0.815    -0.291    -0.272  0.3330  0.2182  0.9173
    16 H(1)   Bbb    -0.0015    -0.796    -0.284    -0.266 -0.6207  0.7831  0.0391
              Bcc     0.0030     1.611     0.575     0.538  0.7098  0.5824 -0.3962
 
              Baa    -0.0081    -1.091    -0.389    -0.364  0.3774 -0.6337  0.6753
    17 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.134 -0.2686  0.6230  0.7347
              Bcc     0.0111     1.494     0.533     0.498  0.8863  0.4586 -0.0649
 
              Baa    -0.0140    -1.884    -0.672    -0.628 -0.4137  0.7607 -0.5002
    18 C(13)  Bbb     0.0023     0.309     0.110     0.103 -0.2467  0.4352  0.8659
              Bcc     0.0117     1.575     0.562     0.525  0.8764  0.4816  0.0076
 
              Baa    -0.0030    -0.408    -0.146    -0.136  0.5862  0.0579  0.8081
    19 C(13)  Bbb    -0.0022    -0.299    -0.107    -0.100 -0.4585  0.8461  0.2719
              Bcc     0.0053     0.707     0.252     0.236  0.6680  0.5299 -0.5225
 
              Baa    -0.0104     0.755     0.270     0.252 -0.5515  0.6636 -0.5055
    20 O(17)  Bbb    -0.0043     0.309     0.110     0.103 -0.1727  0.5021  0.8474
              Bcc     0.0147    -1.064    -0.380    -0.355  0.8161  0.5546 -0.1623
 
              Baa    -0.0019    -1.026    -0.366    -0.342  0.5316  0.4463  0.7199
    21 H(1)   Bbb    -0.0018    -0.982    -0.350    -0.327 -0.5306  0.8379 -0.1276
              Bcc     0.0038     2.008     0.716     0.670 -0.6602 -0.3142  0.6822
 
              Baa    -0.0024    -1.257    -0.448    -0.419  0.2505 -0.6535  0.7143
    22 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307  0.7545 -0.3305 -0.5670
              Bcc     0.0041     2.177     0.777     0.726  0.6066  0.6810  0.4103
 
              Baa    -0.0137    -7.320    -2.612    -2.442  0.4410  0.5048  0.7421
    23 H(1)   Bbb    -0.0063    -3.375    -1.204    -1.126 -0.4288 -0.6079  0.6683
              Bcc     0.0200    10.695     3.816     3.567  0.7885 -0.6129 -0.0516
 
              Baa    -0.0759    -2.928    -1.045    -0.977  0.3361  0.8873  0.3157
    24 N(14)  Bbb    -0.0752    -2.900    -1.035    -0.967  0.3210 -0.4231  0.8473
              Bcc     0.1511     5.829     2.080     1.944  0.8854 -0.1835 -0.4271
 
              Baa    -0.0136    -7.250    -2.587    -2.418  0.0335  0.9686 -0.2465
    25 H(1)   Bbb    -0.0059    -3.145    -1.122    -1.049  0.8832  0.0868  0.4609
              Bcc     0.0195    10.395     3.709     3.467 -0.4678  0.2331  0.8525
 
              Baa    -0.0034    -1.820    -0.649    -0.607  0.5191  0.3958  0.7576
    26 H(1)   Bbb    -0.0031    -1.678    -0.599    -0.560  0.7251 -0.6731 -0.1451
              Bcc     0.0066     3.497     1.248     1.167 -0.4525 -0.6246  0.6364
 
              Baa    -3.8851  -550.065  -196.277  -183.482  0.3198 -0.5025  0.8032
    27 Cu(63) Bbb     0.7318   103.615    36.972    34.562  0.4524  0.8259  0.3366
              Bcc     3.1533   446.449   159.304   148.919  0.8325 -0.2557 -0.4915
 
              Baa    -0.2405   -12.586    -4.491    -4.198  0.8218 -0.2060 -0.5312
    28 Cl(35) Bbb    -0.2385   -12.482    -4.454    -4.164  0.4478 -0.3429  0.8258
              Bcc     0.4790    25.068     8.945     8.362  0.3523  0.9165  0.1895
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.66769364D+00-3.09244977D+00-8.44737895D-01
 Polarizability= 1.70433794D+02 4.36225254D+00 1.53193623D+02
                -5.80130636D+00 2.65397946D+00 1.42880980D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -24.0035   -9.7915   -0.0043    0.0056    0.0064    5.6124
 Low frequencies ---   27.1818   31.8118   44.8317
 Diagonal vibrational polarizability:
      254.4001595     230.1198740     347.5048556
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     27.1055                28.8699                43.9454
 Red. masses --      6.3890                 4.0252                 5.4235
 Frc consts  --      0.0028                 0.0020                 0.0062
 IR Inten    --      2.6228                 7.5690                14.3493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.02    -0.02  -0.05   0.08    -0.03   0.00   0.02
     2   6     0.02   0.03  -0.05    -0.02  -0.02   0.04    -0.04   0.02  -0.02
     3   1     0.07   0.11  -0.05    -0.04  -0.05   0.10    -0.03   0.03   0.03
     4   1    -0.05  -0.06  -0.10     0.01  -0.08   0.08    -0.03  -0.02   0.00
     5   1     0.03  -0.04   0.09    -0.03  -0.05   0.09    -0.02  -0.01   0.04
     6   6     0.12   0.11   0.04    -0.04   0.01   0.04    -0.04   0.05   0.00
     7   7    -0.04  -0.09  -0.03     0.00  -0.03   0.02    -0.04  -0.02  -0.04
     8   1     0.01   0.08  -0.16    -0.01  -0.02   0.03    -0.05   0.04  -0.04
     9   1    -0.11  -0.12  -0.11     0.02  -0.05   0.01    -0.04  -0.04  -0.06
    10   1    -0.04  -0.15   0.04     0.00  -0.04   0.03    -0.04  -0.04  -0.01
    11   8     0.22   0.29   0.10    -0.06   0.04   0.08    -0.01   0.13   0.05
    12   1     0.27   0.33   0.14    -0.08   0.06   0.08    -0.01   0.15   0.06
    13   8     0.10   0.01   0.04    -0.05   0.01   0.01    -0.05  -0.01  -0.04
    14   1    -0.03   0.12  -0.02     0.03  -0.12   0.25    -0.05  -0.13   0.08
    15   8    -0.06   0.00  -0.01    -0.06   0.09  -0.08    -0.04   0.00  -0.05
    16   1    -0.23   0.03  -0.13     0.29  -0.22   0.00     0.35  -0.03   0.16
    17   6    -0.06   0.03  -0.02     0.07  -0.08   0.09     0.01  -0.01  -0.01
    18   6    -0.09   0.07  -0.05    -0.03   0.06  -0.03    -0.02  -0.03  -0.01
    19   6    -0.16  -0.04  -0.07     0.27  -0.20   0.00     0.26   0.06   0.04
    20   8    -0.15   0.17  -0.12    -0.07   0.12  -0.07     0.00  -0.08   0.06
    21   1    -0.13  -0.06  -0.04     0.36  -0.31   0.10     0.28   0.06   0.05
    22   1    -0.17   0.18  -0.14    -0.13   0.19  -0.14     0.00  -0.10   0.07
    23   1     0.07   0.02   0.15    -0.01  -0.05   0.13    -0.12  -0.01  -0.35
    24   7     0.02  -0.05   0.07     0.04  -0.05   0.08    -0.08   0.09  -0.17
    25   1     0.05  -0.14   0.08     0.08  -0.09   0.09    -0.14   0.29  -0.21
    26   1    -0.19  -0.13  -0.07     0.32  -0.18  -0.17     0.33   0.20  -0.05
    27  29    -0.01  -0.07   0.01     0.00   0.01  -0.01    -0.04   0.01  -0.06
    28  17     0.05  -0.11   0.03    -0.01   0.03  -0.09     0.11  -0.11   0.18
                      4                      5                      6
                      A                      A                      A
 Frequencies --     51.6242                66.5229                99.0842
 Red. masses --      3.8110                 4.8736                10.1533
 Frc consts  --      0.0060                 0.0127                 0.0587
 IR Inten    --      3.0253                 1.0151                15.3763
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.21   0.28   0.11     0.02   0.02  -0.05     0.00   0.13   0.02
     2   6     0.01   0.10   0.07     0.03  -0.01   0.01    -0.08   0.06  -0.01
     3   1     0.19   0.36   0.17     0.06   0.02  -0.09     0.06   0.27   0.01
     4   1     0.21   0.39   0.18    -0.03   0.04  -0.06    -0.09   0.12  -0.03
     5   1     0.38   0.22   0.03     0.03   0.01  -0.04     0.10   0.05   0.11
     6   6    -0.02  -0.04  -0.01     0.08  -0.03   0.02    -0.02   0.11   0.05
     7   7     0.02  -0.02   0.01    -0.01  -0.01   0.06    -0.12  -0.07  -0.01
     8   1    -0.15   0.16   0.15     0.04  -0.01   0.00    -0.16   0.13  -0.06
     9   1    -0.01  -0.02  -0.01    -0.04   0.01   0.06    -0.17  -0.12  -0.10
    10   1     0.09  -0.06   0.03    -0.01   0.00   0.05    -0.13  -0.14   0.08
    11   8    -0.03  -0.07  -0.03     0.09  -0.12  -0.06    -0.09  -0.20  -0.16
    12   1    -0.06  -0.16  -0.08     0.12  -0.12  -0.04    -0.04  -0.13  -0.10
    13   8    -0.04  -0.11  -0.06     0.11   0.04   0.11     0.09   0.42   0.28
    14   1     0.00   0.06   0.06    -0.08  -0.06   0.03    -0.05  -0.12  -0.02
    15   8    -0.07  -0.01   0.00     0.01  -0.10   0.06     0.02   0.01   0.02
    16   1    -0.03   0.06   0.06     0.26   0.00   0.09     0.01  -0.16  -0.10
    17   6    -0.01   0.04   0.04    -0.04   0.03  -0.05    -0.04  -0.09  -0.01
    18   6    -0.06   0.02   0.03    -0.05   0.01  -0.04     0.01  -0.04  -0.02
    19   6     0.00   0.04   0.04     0.18   0.08  -0.01    -0.03  -0.14  -0.05
    20   8    -0.10   0.05   0.05    -0.11   0.12  -0.12     0.06  -0.06  -0.07
    21   1     0.04   0.06   0.05     0.20   0.08   0.00    -0.08  -0.19  -0.03
    22   1    -0.13   0.04   0.04    -0.10   0.08  -0.09     0.10  -0.02  -0.07
    23   1     0.04   0.02   0.01    -0.06  -0.01  -0.44    -0.14  -0.04   0.11
    24   7     0.02   0.01   0.01    -0.10   0.10  -0.18    -0.08  -0.05   0.05
    25   1     0.06   0.02   0.00    -0.26   0.35  -0.20    -0.09  -0.11   0.06
    26   1     0.00   0.02   0.01     0.24   0.21  -0.09    -0.02  -0.11  -0.03
    27  29    -0.01  -0.04  -0.03     0.00  -0.05   0.08    -0.07   0.03   0.01
    28  17     0.04  -0.05  -0.04    -0.09   0.03  -0.03     0.24  -0.09  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    112.8173               132.6172               153.2456
 Red. masses --     10.4732                 9.8551                 5.5346
 Frc consts  --      0.0785                 0.1021                 0.0766
 IR Inten    --     12.9705                 4.1888                16.7301
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.08   0.09     0.09  -0.02   0.02    -0.05  -0.01  -0.04
     2   6     0.08   0.00  -0.01     0.04  -0.07   0.01     0.05   0.08   0.00
     3   1     0.03  -0.07   0.14     0.16   0.12   0.00    -0.13  -0.20  -0.02
     4   1     0.14  -0.15   0.08    -0.01  -0.04  -0.04     0.07   0.01   0.04
     5   1     0.06  -0.08   0.12     0.17  -0.10   0.13    -0.17   0.11  -0.16
     6   6     0.01   0.10   0.01     0.11  -0.05   0.06    -0.03   0.09  -0.03
     7   7     0.13   0.00  -0.09    -0.03  -0.18   0.04     0.11   0.22   0.01
     8   1     0.10  -0.01  -0.03    -0.01  -0.01  -0.05     0.14   0.00   0.05
     9   1     0.17   0.00  -0.06    -0.07  -0.27  -0.09     0.09   0.42   0.24
    10   1     0.20   0.00  -0.12    -0.08  -0.26   0.16     0.23   0.35  -0.21
    11   8    -0.12  -0.12  -0.06     0.13  -0.11  -0.01    -0.11   0.05   0.00
    12   1    -0.15  -0.03  -0.04     0.18  -0.09   0.02    -0.17   0.06  -0.03
    13   8     0.07   0.36   0.08     0.14   0.02   0.14    -0.03   0.14  -0.07
    14   1     0.09   0.11   0.07    -0.01   0.08  -0.01    -0.01   0.03   0.00
    15   8    -0.03  -0.14   0.02    -0.22   0.41  -0.34    -0.14   0.02  -0.15
    16   1    -0.10   0.10   0.09    -0.05   0.07  -0.05    -0.08   0.05   0.01
    17   6     0.06   0.03   0.05    -0.01   0.07  -0.03    -0.01  -0.01  -0.03
    18   6    -0.04  -0.01   0.04    -0.06   0.11  -0.08    -0.08  -0.02  -0.04
    19   6     0.00   0.03   0.06    -0.02   0.05  -0.05    -0.02   0.00  -0.02
    20   8    -0.15   0.11   0.05     0.10  -0.19   0.19    -0.10  -0.09   0.09
    21   1     0.08   0.08   0.06     0.02   0.04  -0.03     0.05   0.03  -0.01
    22   1    -0.24   0.07   0.03     0.07  -0.12   0.13    -0.15  -0.10   0.07
    23   1     0.15   0.01   0.17     0.05   0.04  -0.07     0.09  -0.06  -0.17
    24   7     0.15  -0.06   0.02     0.00   0.04  -0.02     0.02  -0.04  -0.06
    25   1     0.34  -0.17   0.02    -0.03   0.07  -0.02    -0.07   0.06  -0.06
    26   1    -0.04  -0.07   0.04    -0.03   0.01  -0.07    -0.03  -0.06  -0.06
    27  29     0.05  -0.04  -0.17     0.00  -0.02   0.00     0.06  -0.10   0.10
    28  17    -0.19  -0.01   0.20    -0.12   0.01   0.02     0.07  -0.01  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    179.5615               200.9175               220.8485
 Red. masses --      4.6526                 6.4630                 4.1886
 Frc consts  --      0.0884                 0.1537                 0.1204
 IR Inten    --     14.8300                 1.8929                 0.5589
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.05  -0.02    -0.02  -0.01   0.00    -0.18   0.13  -0.08
     2   6     0.09   0.01   0.11     0.01   0.03  -0.01    -0.14   0.05   0.06
     3   1    -0.10  -0.29  -0.07    -0.10  -0.14   0.04    -0.10   0.08  -0.19
     4   1     0.02  -0.01   0.04     0.10   0.02   0.07    -0.29   0.21  -0.09
     5   1    -0.21   0.08  -0.15    -0.08   0.07  -0.12    -0.20   0.15  -0.11
     6   6     0.09  -0.05   0.08    -0.02   0.04  -0.02    -0.07  -0.01   0.08
     7   7     0.14   0.20   0.14     0.06   0.09  -0.03    -0.12   0.06   0.06
     8   1     0.21  -0.08   0.17     0.05   0.00   0.02    -0.14   0.05   0.08
     9   1     0.17   0.36   0.35     0.04   0.22   0.12    -0.12   0.10   0.11
    10   1     0.26   0.32  -0.09     0.17   0.16  -0.18    -0.08   0.08   0.01
    11   8     0.13  -0.07   0.04    -0.05   0.02  -0.01     0.03   0.00   0.00
    12   1     0.14  -0.13   0.02    -0.07   0.04  -0.02     0.12  -0.04   0.03
    13   8     0.09  -0.08   0.09    -0.02   0.06  -0.02    -0.05  -0.06   0.18
    14   1    -0.06  -0.03   0.04     0.01   0.00   0.01     0.15   0.14  -0.06
    15   8    -0.06   0.01   0.00     0.12   0.20   0.06     0.06  -0.07  -0.07
    16   1    -0.02  -0.03   0.02     0.27  -0.07   0.03    -0.15   0.20  -0.01
    17   6    -0.05  -0.02   0.02     0.03   0.06   0.06     0.12   0.07  -0.05
    18   6    -0.06  -0.01   0.01     0.12   0.11   0.04     0.07   0.01  -0.04
    19   6    -0.02  -0.03   0.01     0.04   0.10   0.09     0.06   0.05  -0.07
    20   8    -0.05  -0.01   0.02     0.22   0.09  -0.07     0.02   0.02   0.05
    21   1    -0.01  -0.04   0.03    -0.23   0.06   0.00     0.27   0.12  -0.02
    22   1    -0.06  -0.01   0.01     0.31   0.18  -0.09    -0.03  -0.04   0.06
    23   1    -0.10   0.00   0.06     0.00   0.08   0.09     0.21   0.06   0.10
    24   7    -0.06  -0.01   0.00    -0.02   0.07   0.09     0.18   0.00   0.00
    25   1     0.01  -0.05   0.00     0.00   0.06   0.09     0.26  -0.10   0.01
    26   1    -0.02  -0.03  -0.01     0.09   0.35   0.26     0.00  -0.17  -0.18
    27  29    -0.08   0.05  -0.10    -0.06  -0.10   0.00     0.01  -0.05  -0.03
    28  17     0.05  -0.04  -0.03    -0.09  -0.20  -0.06    -0.02   0.00   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    237.5676               239.8830               266.8513
 Red. masses --      1.4531                 1.1732                 1.9265
 Frc consts  --      0.0483                 0.0398                 0.0808
 IR Inten    --      2.4034                 0.2343                 0.9399
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02  -0.01    -0.03  -0.03   0.05    -0.01   0.01  -0.01
     2   6    -0.02   0.01   0.01     0.02   0.04   0.01    -0.01   0.00   0.00
     3   1     0.04   0.09  -0.05     0.25   0.39  -0.10     0.00   0.01  -0.01
     4   1    -0.12  -0.01  -0.07    -0.40  -0.28  -0.29    -0.02   0.02  -0.01
     5   1    -0.02  -0.02   0.08     0.03  -0.26   0.57    -0.01   0.01  -0.01
     6   6    -0.01   0.00   0.02     0.00   0.03  -0.01     0.00   0.00   0.00
     7   7    -0.02   0.01   0.01     0.02   0.04   0.01    -0.01   0.00   0.00
     8   1    -0.02   0.01   0.01     0.04   0.04  -0.01    -0.01   0.00   0.00
     9   1    -0.02   0.00   0.01     0.01   0.06   0.03     0.00   0.00   0.00
    10   1    -0.02   0.00   0.02     0.05   0.04  -0.01    -0.01   0.00   0.00
    11   8     0.01   0.00   0.00     0.00  -0.01  -0.04     0.00   0.00   0.00
    12   1     0.02  -0.02   0.00    -0.01  -0.08  -0.07     0.01   0.00   0.00
    13   8    -0.01  -0.02   0.02    -0.01  -0.02  -0.03     0.00   0.00   0.01
    14   1     0.03  -0.05  -0.03     0.00   0.01   0.00     0.01  -0.10   0.03
    15   8    -0.02   0.00  -0.07     0.00   0.00   0.01    -0.02   0.06  -0.03
    16   1     0.37  -0.23  -0.03    -0.05   0.03   0.01    -0.40   0.29   0.46
    17   6     0.03  -0.05   0.01     0.00   0.01   0.00     0.01  -0.09   0.05
    18   6     0.01  -0.04  -0.02     0.00   0.01   0.00     0.01  -0.05   0.00
    19   6    -0.02   0.05   0.09     0.00   0.00  -0.01    -0.03   0.07   0.17
    20   8    -0.03   0.01  -0.04     0.01   0.00   0.01     0.03   0.00  -0.12
    21   1    -0.52   0.01  -0.08     0.07   0.01   0.01     0.36   0.35   0.16
    22   1    -0.08   0.07  -0.10     0.01  -0.01   0.01     0.04   0.14  -0.21
    23   1     0.01  -0.04   0.01     0.00   0.01   0.00    -0.04  -0.10  -0.10
    24   7     0.02  -0.05   0.00     0.00   0.01   0.00    -0.01  -0.05  -0.03
    25   1     0.03  -0.05   0.00     0.00   0.01   0.00    -0.03   0.03  -0.05
    26   1     0.06   0.47   0.45    -0.01  -0.06  -0.05    -0.13  -0.28   0.03
    27  29     0.01  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    28  17     0.01   0.03   0.01     0.00  -0.01   0.00     0.01   0.02   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    293.5841               300.3245               313.3044
 Red. masses --      2.8503                18.5470                 6.5007
 Frc consts  --      0.1447                 0.9856                 0.3760
 IR Inten    --      4.0207                95.2939                25.7807
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.09   0.24    -0.12   0.01   0.11    -0.09   0.06   0.00
     2   6    -0.05   0.07  -0.02    -0.08   0.09   0.02    -0.10   0.02   0.02
     3   1    -0.33  -0.26   0.50    -0.24  -0.12   0.20    -0.05   0.08  -0.05
     4   1     0.35  -0.20   0.38     0.05  -0.02   0.18    -0.15   0.09  -0.02
     5   1    -0.12   0.01   0.10    -0.20   0.09   0.02    -0.08   0.05   0.00
     6   6    -0.01   0.05  -0.04    -0.05   0.05   0.01    -0.08  -0.01   0.03
     7   7    -0.02   0.03  -0.06    -0.03   0.05  -0.03     0.00   0.03  -0.07
     8   1    -0.05   0.08  -0.05    -0.08   0.09   0.01    -0.12   0.02   0.06
     9   1    -0.05   0.05  -0.06     0.02  -0.08  -0.16     0.04   0.08   0.03
    10   1     0.00   0.02  -0.06    -0.16  -0.01   0.11     0.08   0.06  -0.15
    11   8     0.10   0.02  -0.18     0.07   0.02  -0.13     0.03   0.03  -0.04
    12   1     0.21  -0.10  -0.17     0.17  -0.10  -0.11     0.13   0.01   0.01
    13   8    -0.01  -0.06   0.04    -0.05  -0.05   0.10    -0.06  -0.05   0.13
    14   1     0.02   0.01  -0.01     0.02  -0.08  -0.03    -0.19  -0.04   0.15
    15   8     0.01  -0.01  -0.02    -0.06  -0.04  -0.08    -0.06   0.15   0.21
    16   1     0.01   0.02   0.01    -0.08   0.00   0.05     0.05  -0.19  -0.16
    17   6     0.01   0.00  -0.01     0.02  -0.08  -0.01    -0.16   0.01   0.08
    18   6     0.01   0.00  -0.01    -0.02  -0.07  -0.02    -0.10   0.07   0.10
    19   6     0.01   0.02   0.00    -0.05  -0.02   0.03    -0.06  -0.14  -0.01
    20   8     0.00   0.00   0.00    -0.13  -0.01   0.03     0.06  -0.02  -0.02
    21   1     0.01   0.03  -0.01    -0.07   0.03  -0.01    -0.14  -0.32   0.07
    22   1     0.00   0.00   0.00    -0.25  -0.01  -0.03     0.23   0.04   0.02
    23   1     0.03   0.01   0.01    -0.04  -0.11  -0.17    -0.11  -0.08  -0.31
    24   7     0.02   0.00   0.00    -0.01  -0.05  -0.07    -0.14   0.03  -0.06
    25   1     0.02  -0.02   0.01    -0.11   0.07  -0.08    -0.27   0.28  -0.09
    26   1     0.01   0.02   0.00    -0.07  -0.05   0.10    -0.02  -0.05  -0.06
    27  29    -0.02  -0.02   0.01     0.23   0.27   0.07     0.16  -0.07  -0.09
    28  17     0.02   0.05   0.01    -0.18  -0.43  -0.10     0.01   0.06   0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    368.4053               377.2120               470.2072
 Red. masses --      2.5072                 2.6671                 3.5466
 Frc consts  --      0.2005                 0.2236                 0.4620
 IR Inten    --     15.1694                21.0856                11.8831
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.02   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
     2   6     0.08   0.17   0.07     0.00   0.00   0.00    -0.01  -0.01  -0.02
     3   1    -0.18  -0.26  -0.05     0.00   0.00   0.00     0.00   0.02   0.05
     4   1    -0.04  -0.04   0.01    -0.01   0.00   0.00     0.04  -0.03   0.01
     5   1    -0.39   0.18  -0.05     0.00   0.00   0.00     0.04  -0.03   0.02
     6   6     0.09   0.11   0.04     0.00   0.00   0.00     0.01  -0.01  -0.01
     7   7    -0.05  -0.07   0.10     0.00   0.00   0.00    -0.03   0.02   0.02
     8   1     0.10   0.22  -0.09     0.00   0.00   0.00     0.00  -0.01  -0.02
     9   1    -0.13  -0.28  -0.21     0.01   0.00   0.00    -0.04   0.04   0.03
    10   1    -0.11  -0.28   0.38     0.01   0.01  -0.01    -0.04   0.04   0.00
    11   8    -0.03  -0.05   0.02     0.00   0.00   0.00    -0.01  -0.01   0.02
    12   1    -0.19  -0.29  -0.17     0.00   0.00   0.00    -0.03   0.03   0.01
    13   8     0.04  -0.01  -0.13     0.00   0.00   0.00     0.02   0.01  -0.02
    14   1    -0.01   0.00   0.02    -0.10   0.16   0.02     0.12   0.24   0.20
    15   8     0.00   0.01   0.02    -0.07  -0.01   0.08    -0.08   0.05   0.13
    16   1     0.00  -0.01  -0.02     0.20   0.02   0.19     0.02  -0.05  -0.25
    17   6    -0.01   0.00   0.01    -0.12   0.07  -0.06     0.07   0.05   0.07
    18   6    -0.01   0.01   0.01    -0.13   0.00  -0.05    -0.10  -0.01   0.05
    19   6     0.00  -0.01   0.00     0.10   0.13  -0.03    -0.03  -0.06   0.00
    20   8     0.01   0.00  -0.01     0.02  -0.13  -0.12     0.03  -0.07  -0.09
    21   1    -0.01  -0.03   0.01     0.21   0.17  -0.01    -0.19  -0.22   0.04
    22   1     0.04   0.01   0.00     0.23  -0.15  -0.01     0.22   0.06  -0.09
    23   1     0.00   0.00  -0.02     0.10   0.12   0.43     0.34  -0.12  -0.40
    24   7     0.00   0.00   0.00     0.03  -0.07   0.10     0.27  -0.04  -0.17
    25   1     0.00   0.02  -0.01     0.17  -0.42   0.15     0.24   0.23  -0.22
    26   1     0.00  -0.01   0.00     0.20   0.30  -0.19    -0.05  -0.08   0.08
    27  29     0.02  -0.02  -0.02     0.02   0.01   0.00    -0.04   0.02   0.02
    28  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    519.0745               535.8391               561.3873
 Red. masses --      3.9057                 3.9270                 4.9468
 Frc consts  --      0.6200                 0.6643                 0.9185
 IR Inten    --     39.9810                21.9803                54.2012
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02  -0.06     0.03  -0.03   0.06     0.00   0.00  -0.01
     2   6     0.08  -0.07   0.15    -0.07  -0.10   0.01     0.01   0.01   0.00
     3   1     0.19  -0.15  -0.29    -0.05   0.14   0.21     0.00  -0.02  -0.02
     4   1    -0.16   0.16  -0.06     0.12  -0.02   0.11    -0.01   0.00  -0.01
     5   1    -0.03   0.05  -0.16     0.20  -0.12   0.06    -0.03   0.02  -0.01
     6   6    -0.15   0.04  -0.01     0.01  -0.08  -0.07     0.00   0.01   0.01
     7   7     0.16  -0.10   0.16    -0.21   0.09   0.28     0.02  -0.02  -0.04
     8   1     0.12  -0.13   0.25    -0.05  -0.14   0.09     0.00   0.02  -0.02
     9   1     0.19  -0.29  -0.05    -0.27   0.16   0.33     0.02   0.02   0.00
    10   1     0.08  -0.22   0.35    -0.35   0.21   0.19     0.08  -0.01  -0.08
    11   8     0.05   0.12  -0.22     0.05   0.00  -0.04     0.00   0.00   0.01
    12   1     0.39   0.00  -0.07     0.22   0.33   0.17    -0.02  -0.07  -0.03
    13   8    -0.16   0.06   0.00     0.04   0.11  -0.16     0.00  -0.01   0.02
    14   1     0.01   0.02   0.02    -0.02  -0.01   0.02     0.06   0.08   0.23
    15   8    -0.01   0.00   0.01     0.00  -0.02  -0.01    -0.10  -0.19  -0.15
    16   1     0.00   0.00  -0.02    -0.01   0.00  -0.01    -0.08   0.04  -0.23
    17   6     0.01   0.01   0.01    -0.01   0.01   0.02     0.09   0.12   0.15
    18   6    -0.01   0.00   0.01     0.00   0.01   0.01    -0.06  -0.03  -0.01
    19   6     0.00  -0.01   0.00     0.00  -0.01   0.01    -0.02  -0.06   0.07
    20   8     0.00  -0.01  -0.01     0.02   0.00  -0.01     0.05  -0.11  -0.16
    21   1    -0.02  -0.02   0.01     0.00  -0.02   0.02    -0.12  -0.24   0.15
    22   1     0.02   0.01  -0.01     0.05   0.02   0.00     0.36   0.05  -0.13
    23   1     0.01   0.01   0.01    -0.06   0.04   0.07    -0.15   0.26   0.13
    24   7     0.02   0.00  -0.02    -0.03   0.03   0.02    -0.03   0.32   0.14
    25   1     0.07  -0.01  -0.02     0.02  -0.01   0.02     0.02   0.33   0.13
    26   1     0.00  -0.01   0.01    -0.01  -0.02   0.00    -0.10  -0.23   0.14
    27  29    -0.02   0.00   0.01     0.04  -0.02  -0.03     0.01   0.00   0.00
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    601.0503               622.8203               640.2751
 Red. masses --      2.0178                 1.2060                 1.6200
 Frc consts  --      0.4295                 0.2756                 0.3913
 IR Inten    --     83.8705               121.1864                71.7280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.08   0.06     0.00   0.00   0.00     0.04  -0.03  -0.03
     2   6    -0.05   0.01   0.07     0.00   0.00   0.00     0.07   0.07  -0.04
     3   1    -0.08   0.00  -0.02     0.00   0.00   0.00     0.01  -0.04   0.01
     4   1    -0.19   0.07   0.03     0.00   0.00   0.00     0.10  -0.12  -0.05
     5   1    -0.21   0.12   0.08     0.00   0.00   0.00    -0.02  -0.02   0.04
     6   6     0.02  -0.09  -0.02     0.00   0.00   0.00     0.00   0.02  -0.04
     7   7     0.07  -0.05  -0.08     0.00  -0.01   0.00     0.00   0.06   0.03
     8   1    -0.14   0.02   0.18     0.00   0.00   0.00     0.10   0.06  -0.04
     9   1     0.17  -0.06  -0.03    -0.01   0.02   0.02    -0.03  -0.15  -0.25
    10   1     0.19  -0.07  -0.11     0.02   0.00  -0.03    -0.20  -0.07   0.28
    11   8     0.05  -0.07   0.01     0.00   0.00   0.00    -0.08  -0.03  -0.03
    12   1     0.31   0.62   0.42     0.00  -0.02  -0.01     0.03   0.76   0.34
    13   8     0.03   0.06  -0.10     0.00   0.00   0.00     0.00  -0.08   0.09
    14   1     0.01   0.01   0.00     0.02   0.00  -0.08    -0.01   0.00   0.00
    15   8     0.00   0.00   0.00    -0.01   0.02   0.03     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.02   0.02  -0.07     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.06   0.05     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01   0.02  -0.05     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.01  -0.05   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.02  -0.03  -0.01     0.00  -0.01   0.01
    22   1     0.00  -0.01   0.00    -0.36   0.66  -0.60    -0.01   0.04  -0.03
    23   1     0.03  -0.02  -0.04    -0.06   0.07   0.12    -0.02   0.02   0.03
    24   7     0.01   0.00   0.01    -0.01   0.03  -0.01    -0.01   0.01  -0.01
    25   1    -0.04   0.04   0.01     0.08  -0.08   0.00     0.04  -0.02  -0.01
    26   1     0.00   0.00   0.00     0.01   0.01  -0.08     0.00   0.00   0.00
    27  29    -0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    654.2361               703.9287               713.3839
 Red. masses --      1.4410                 1.8823                 2.7602
 Frc consts  --      0.3634                 0.5495                 0.8276
 IR Inten    --     69.7795                40.6154               176.4946
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00    -0.03   0.02   0.01    -0.02   0.01   0.01
     2   6     0.00   0.00   0.00    -0.04  -0.03   0.00    -0.03  -0.02   0.00
     3   1    -0.01   0.00   0.00    -0.04   0.08   0.05    -0.03   0.06   0.04
     4   1    -0.01   0.00   0.00    -0.01   0.02   0.03     0.00   0.01   0.02
     5   1    -0.02   0.01   0.01     0.04  -0.02   0.01     0.04  -0.02   0.01
     6   6     0.01   0.00   0.00    -0.01  -0.08  -0.02    -0.01  -0.06  -0.02
     7   7     0.00  -0.02  -0.01     0.05   0.12  -0.04     0.03   0.11  -0.02
     8   1    -0.01   0.01  -0.01    -0.03  -0.08   0.10    -0.01  -0.07   0.09
     9   1    -0.03   0.05   0.05     0.29  -0.35  -0.46     0.22  -0.29  -0.37
    10   1     0.06   0.01  -0.07    -0.37  -0.05   0.36    -0.31  -0.04   0.32
    11   8     0.00   0.00   0.00     0.04   0.01   0.04     0.02   0.01   0.03
    12   1     0.00   0.02   0.01    -0.02  -0.26  -0.10    -0.03  -0.18  -0.07
    13   8     0.00   0.00   0.00     0.01   0.04  -0.01     0.01   0.03   0.00
    14   1     0.01  -0.08   0.02    -0.08   0.05   0.05     0.14  -0.10  -0.07
    15   8     0.00   0.04   0.02    -0.01  -0.06  -0.05     0.02   0.13   0.10
    16   1    -0.03   0.00  -0.02     0.03  -0.06   0.04    -0.07   0.11  -0.10
    17   6     0.03  -0.03   0.00    -0.08   0.03   0.03     0.15  -0.05  -0.05
    18   6     0.00  -0.01   0.00    -0.01   0.06   0.01     0.00  -0.13  -0.02
    19   6     0.00  -0.03   0.03    -0.01  -0.02   0.03     0.02   0.03  -0.05
    20   8    -0.02   0.01  -0.01     0.07   0.03   0.03    -0.12  -0.06  -0.05
    21   1    -0.05  -0.02   0.01     0.02  -0.07   0.08    -0.06   0.10  -0.13
    22   1     0.03  -0.17   0.14     0.09   0.19  -0.06    -0.19  -0.33   0.09
    23   1    -0.33   0.23   0.48    -0.01   0.02   0.07    -0.05   0.04   0.00
    24   7    -0.03   0.07  -0.14    -0.01  -0.04  -0.06     0.00   0.10   0.08
    25   1     0.55  -0.40  -0.12     0.18  -0.11  -0.07    -0.18   0.12   0.10
    26   1    -0.04  -0.09   0.10     0.02   0.03  -0.05    -0.05  -0.08   0.12
    27  29     0.01  -0.01   0.01    -0.01  -0.01   0.01     0.00  -0.02  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    773.1057               788.7164               850.4850
 Red. masses --      3.7493                 4.2317                 2.5404
 Frc consts  --      1.3203                 1.5510                 1.0826
 IR Inten    --     72.4357                76.0989                17.2831
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.06  -0.05     0.00   0.00   0.00    -0.10   0.02   0.05
     2   6    -0.02  -0.01   0.00     0.00   0.00   0.00    -0.11  -0.15   0.01
     3   1     0.10   0.02  -0.05     0.00  -0.01   0.00    -0.02   0.27   0.05
     4   1     0.06   0.08   0.02     0.00  -0.01   0.00    -0.20   0.42   0.23
     5   1     0.23  -0.10  -0.15    -0.01   0.01   0.01     0.29  -0.09  -0.20
     6   6    -0.01   0.18   0.29     0.00  -0.01  -0.01     0.11   0.20   0.02
     7   7    -0.05   0.08  -0.09     0.00   0.00   0.00     0.07  -0.01   0.03
     8   1     0.14   0.02  -0.31    -0.01   0.00   0.02     0.14  -0.22  -0.18
     9   1     0.04  -0.03  -0.16     0.00   0.00   0.00     0.31  -0.12   0.05
    10   1    -0.20   0.07  -0.01     0.01  -0.01   0.00    -0.08   0.06   0.02
    11   8     0.10  -0.15   0.02     0.00   0.01   0.00    -0.07   0.00  -0.07
    12   1     0.59   0.00   0.37    -0.02   0.00  -0.01    -0.26   0.22  -0.10
    13   8    -0.16   0.01  -0.11     0.01   0.00   0.01     0.08  -0.08  -0.01
    14   1     0.00  -0.01  -0.01     0.03  -0.05  -0.35    -0.02   0.04  -0.04
    15   8    -0.01   0.00   0.00    -0.15   0.01  -0.08     0.02   0.01  -0.01
    16   1     0.00   0.01  -0.01     0.08   0.05  -0.23     0.03  -0.04   0.01
    17   6     0.00   0.00   0.00     0.00   0.01   0.02    -0.03   0.02   0.01
    18   6     0.00  -0.01   0.01     0.11  -0.24   0.35     0.02  -0.03   0.00
    19   6     0.00   0.00  -0.01     0.00   0.09  -0.13    -0.01  -0.01   0.02
    20   8     0.00   0.01   0.00     0.03   0.13  -0.07    -0.01  -0.01  -0.01
    21   1     0.00   0.00   0.00     0.10  -0.13   0.05     0.03  -0.07   0.07
    22   1     0.02  -0.01   0.01     0.50  -0.11   0.30    -0.06  -0.05   0.00
    23   1    -0.01   0.01   0.01    -0.01  -0.03   0.02     0.04   0.02  -0.01
    24   7     0.00   0.00   0.00    -0.02  -0.04  -0.01     0.01   0.01   0.00
    25   1     0.01  -0.01   0.00     0.01  -0.07  -0.01     0.03   0.02   0.00
    26   1     0.00   0.00  -0.01     0.06   0.12  -0.36     0.02   0.02  -0.06
    27  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    855.2141               971.6479               980.2994
 Red. masses --      2.3062                 2.1718                 1.9742
 Frc consts  --      0.9938                 1.2080                 1.1178
 IR Inten    --     28.8655                 5.2865                 3.0721
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.01    -0.01   0.01   0.00     0.11  -0.08   0.07
     2   6    -0.02  -0.03   0.00     0.00   0.00  -0.01    -0.02  -0.02   0.16
     3   1     0.00   0.05   0.01    -0.03   0.03   0.03     0.42  -0.44  -0.43
     4   1    -0.04   0.07   0.04     0.02  -0.01   0.00    -0.30   0.14  -0.03
     5   1     0.05  -0.02  -0.03     0.01  -0.01   0.01    -0.17   0.14  -0.13
     6   6     0.02   0.03   0.00     0.00   0.00   0.00     0.04   0.02  -0.02
     7   7     0.01   0.00   0.00     0.01  -0.01   0.01    -0.11   0.06  -0.09
     8   1     0.03  -0.04  -0.03     0.01   0.00  -0.02    -0.22   0.06   0.24
     9   1     0.06  -0.03   0.00    -0.01   0.01   0.01     0.04  -0.01  -0.08
    10   1    -0.01   0.01   0.01     0.00   0.00   0.00    -0.13   0.06  -0.10
    11   8    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.02  -0.03
    12   1    -0.05   0.04  -0.02     0.01  -0.01   0.01    -0.15   0.09  -0.08
    13   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.06  -0.01  -0.01
    14   1     0.08  -0.21   0.19    -0.05   0.02   0.39     0.00   0.00   0.02
    15   8    -0.10  -0.06   0.04     0.07   0.01  -0.02     0.01   0.00   0.00
    16   1    -0.15   0.21  -0.10    -0.05   0.34  -0.62     0.00   0.02  -0.04
    17   6     0.17  -0.08  -0.03     0.01   0.06   0.18     0.00   0.00   0.01
    18   6    -0.10   0.12   0.03     0.02  -0.01  -0.05     0.00   0.00   0.00
    19   6     0.05   0.04  -0.10     0.05   0.15  -0.04     0.00   0.01   0.00
    20   8     0.07   0.03   0.03    -0.03  -0.04  -0.02     0.00   0.00   0.00
    21   1    -0.16   0.35  -0.39    -0.14  -0.23   0.12    -0.01  -0.02   0.01
    22   1     0.34   0.25   0.01    -0.19  -0.14  -0.03    -0.02  -0.01   0.00
    23   1    -0.23  -0.11   0.04    -0.09  -0.15  -0.04    -0.01   0.00   0.00
    24   7    -0.06  -0.05   0.00    -0.10  -0.12  -0.01    -0.01  -0.01   0.00
    25   1    -0.13  -0.09   0.02     0.16  -0.04  -0.07     0.01  -0.01  -0.01
    26   1    -0.10  -0.12   0.33    -0.07  -0.17  -0.03    -0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1072.4864              1075.0587              1104.8691
 Red. masses --      1.4435                 1.7175                 1.4019
 Frc consts  --      0.9783                 1.1695                 1.0083
 IR Inten    --      2.3738                 0.2458                 0.5769
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.04   0.07     0.00   0.00   0.01     0.00   0.00  -0.01
     2   6     0.12   0.03   0.02     0.01   0.00   0.00     0.00   0.00   0.00
     3   1     0.12   0.18  -0.06     0.02   0.01  -0.01    -0.01   0.01   0.01
     4   1    -0.24   0.42   0.24    -0.03   0.03   0.02     0.01  -0.01   0.00
     5   1     0.25  -0.09  -0.23     0.01   0.00  -0.02     0.01  -0.01   0.00
     6   6    -0.03  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.04   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.48  -0.15  -0.10     0.03  -0.01  -0.01     0.00   0.00   0.01
     9   1    -0.41   0.13  -0.14    -0.04   0.01  -0.01     0.02  -0.01  -0.01
    10   1     0.09  -0.11   0.05    -0.01   0.00   0.01     0.02  -0.01   0.00
    11   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.04  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.02    -0.02  -0.01   0.21     0.26   0.20  -0.32
    15   8     0.00   0.00   0.00     0.02   0.00  -0.01    -0.01  -0.01   0.02
    16   1     0.00   0.01  -0.02     0.04  -0.14   0.30     0.18  -0.14  -0.02
    17   6     0.00   0.01  -0.01    -0.04  -0.11   0.14     0.13  -0.02   0.01
    18   6     0.00   0.00   0.00     0.01   0.01  -0.01    -0.03   0.05  -0.04
    19   6     0.00   0.00   0.01    -0.06   0.01  -0.15    -0.08   0.05   0.03
    20   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.01
    21   1    -0.01  -0.02   0.02     0.12   0.31  -0.26     0.18  -0.25   0.33
    22   1     0.00   0.00   0.00    -0.07  -0.06   0.00     0.07   0.03   0.01
    23   1     0.01   0.01   0.01    -0.27  -0.14  -0.07    -0.46  -0.19   0.08
    24   7     0.00   0.00   0.00     0.04   0.04   0.03    -0.01  -0.03  -0.01
    25   1    -0.03  -0.02   0.00     0.46   0.35  -0.09    -0.15   0.04   0.00
    26   1     0.00  -0.02   0.00     0.06   0.33  -0.18     0.07   0.19  -0.42
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1115.5695              1181.7297              1183.3276
 Red. masses --      1.5531                 2.8202                 2.2205
 Frc consts  --      1.1388                 2.3204                 1.8320
 IR Inten    --     92.7636               244.5724               252.1246
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.07  -0.10    -0.04   0.15  -0.02     0.00   0.01   0.00
     2   6    -0.07   0.08   0.12     0.21  -0.19   0.08     0.01  -0.01   0.00
     3   1    -0.12   0.20   0.15    -0.27   0.05   0.21    -0.01   0.00   0.01
     4   1     0.25  -0.07   0.03     0.20  -0.23  -0.10     0.01  -0.01  -0.01
     5   1     0.33  -0.27  -0.06    -0.26   0.14   0.35    -0.02   0.02   0.02
     6   6     0.01  -0.01   0.00     0.02   0.01   0.06     0.00   0.00   0.00
     7   7    -0.08   0.03  -0.01    -0.14   0.03  -0.07    -0.01   0.00   0.00
     8   1     0.08  -0.06   0.25     0.34  -0.28   0.12     0.02  -0.02   0.00
     9   1     0.22  -0.18  -0.09     0.22  -0.13  -0.06     0.02  -0.01  -0.01
    10   1     0.62  -0.25  -0.01     0.03   0.05  -0.19     0.00   0.00  -0.01
    11   8    -0.01   0.01  -0.01    -0.08   0.05  -0.05     0.00   0.00   0.00
    12   1    -0.06   0.05  -0.03     0.25  -0.12   0.07     0.01  -0.01   0.00
    13   8     0.02   0.00  -0.01     0.02  -0.02   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.01   0.02     0.01   0.01  -0.02    -0.19  -0.28   0.17
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    16   1    -0.01   0.01   0.00     0.00  -0.01   0.02     0.00   0.16  -0.30
    17   6    -0.01   0.00   0.00     0.01   0.01   0.00    -0.13  -0.18   0.02
    18   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.03
    19   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.10   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.04   0.02
    21   1    -0.01   0.01  -0.02     0.01   0.01  -0.01    -0.10  -0.20   0.14
    22   1     0.00   0.00   0.00     0.01   0.01   0.00    -0.16  -0.09   0.01
    23   1     0.01   0.01   0.00     0.04   0.00  -0.03    -0.25   0.07   0.29
    24   7     0.00   0.00   0.00    -0.01  -0.01   0.00     0.17   0.09  -0.03
    25   1     0.02   0.00   0.00     0.07   0.01  -0.01    -0.57  -0.09   0.13
    26   1     0.00  -0.01   0.01     0.00   0.01   0.01    -0.03  -0.09  -0.14
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1198.6651              1238.5461              1257.0276
 Red. masses --      1.3486                 1.2272                 1.9029
 Frc consts  --      1.1416                 1.1092                 1.7716
 IR Inten    --    111.0034                98.1174               166.1284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.01   0.05     0.02   0.05   0.02
     2   6     0.00   0.00   0.00     0.04   0.04  -0.05     0.03  -0.06  -0.04
     3   1     0.01   0.00   0.00     0.12  -0.03  -0.10    -0.01  -0.09  -0.01
     4   1     0.00   0.00   0.00    -0.11   0.10   0.05    -0.04  -0.05  -0.05
     5   1     0.00   0.00  -0.01    -0.01   0.05  -0.10    -0.17   0.12   0.10
     6   6     0.00   0.00   0.00    -0.02  -0.05  -0.03    -0.03   0.07  -0.06
     7   7     0.00   0.00   0.00    -0.07   0.00   0.05    -0.05   0.02   0.01
     8   1     0.00   0.01  -0.01     0.06   0.21  -0.50     0.18  -0.21   0.10
     9   1     0.00   0.00   0.00     0.66  -0.30   0.13     0.10  -0.11  -0.05
    10   1     0.00   0.00   0.00     0.16   0.10  -0.19     0.26  -0.09  -0.02
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.15  -0.08   0.04
    12   1     0.00   0.00   0.00     0.10  -0.05   0.05    -0.69   0.36  -0.27
    13   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.11   0.02   0.01
    14   1    -0.04  -0.38  -0.34     0.00   0.00   0.00     0.00   0.01   0.00
    15   8    -0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.06   0.05  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01  -0.12  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.03   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.01   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.16   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.05   0.03   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    23   1     0.48   0.12  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    24   7    -0.04   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.51   0.10  -0.05     0.00   0.00   0.00     0.01   0.00   0.00
    26   1    -0.01  -0.05  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1262.0569              1303.5214              1317.8012
 Red. masses --      1.8252                 1.4976                 1.2676
 Frc consts  --      1.7128                 1.4993                 1.2969
 IR Inten    --    178.9054                32.6445                 4.6428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.03   0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.09  -0.03  -0.13     0.00   0.00   0.00
     3   1     0.00  -0.01   0.00     0.11  -0.22  -0.12     0.00  -0.01   0.00
     4   1     0.00   0.00   0.00    -0.17  -0.04  -0.09     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.17   0.17   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01   0.03   0.01     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.05   0.04     0.00   0.00   0.00
     8   1     0.00  -0.01   0.01     0.14  -0.26   0.07     0.01  -0.01   0.00
     9   1    -0.02   0.00  -0.01    -0.16  -0.05  -0.19    -0.01   0.00   0.00
    10   1     0.01  -0.01   0.01     0.60  -0.29   0.17     0.01  -0.01   0.00
    11   8     0.00   0.00   0.00    -0.05   0.00   0.01     0.00   0.00   0.00
    12   1     0.01   0.00   0.00     0.32  -0.19   0.14     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.09  -0.20  -0.04     0.00   0.01  -0.01    -0.04  -0.17   0.53
    15   8     0.11   0.02  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    16   1    -0.01   0.03  -0.05     0.00   0.00   0.00     0.10  -0.17   0.12
    17   6    -0.04  -0.03   0.02     0.00   0.00   0.00     0.09  -0.01   0.03
    18   6     0.03   0.06   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    19   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.09   0.01  -0.03
    20   8    -0.16  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.16   0.01   0.08
    22   1     0.80   0.47   0.06    -0.01  -0.01   0.00     0.00   0.00   0.00
    23   1    -0.03   0.02   0.06    -0.01  -0.01   0.00     0.48   0.27   0.00
    24   7     0.04   0.01  -0.01     0.00   0.00   0.00    -0.04   0.02  -0.04
    25   1    -0.11  -0.03   0.02     0.01   0.01   0.00    -0.25  -0.35   0.06
    26   1     0.00   0.00  -0.04     0.00  -0.01   0.01     0.03   0.21  -0.22
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1379.7106              1387.3510              1418.8757
 Red. masses --      1.4934                 1.6204                 1.3620
 Frc consts  --      1.6749                 1.8376                 1.6155
 IR Inten    --     14.5023                31.8497                28.0139
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.13   0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.02  -0.20  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.06  -0.18  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05   0.05   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00  -0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.03  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.66  -0.20  -0.54     0.01   0.00   0.00     0.01   0.00   0.01
     9   1    -0.07   0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.13   0.00   0.04     0.00   0.00   0.00    -0.01   0.00   0.00
    11   8     0.00   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.15   0.11  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01    -0.05   0.25   0.70     0.34   0.80  -0.12
    15   8     0.00   0.00   0.00     0.00   0.02   0.00     0.01   0.00   0.00
    16   1     0.00   0.00   0.00     0.12  -0.06  -0.06    -0.04   0.07  -0.01
    17   6     0.00   0.00   0.00    -0.01  -0.02  -0.17    -0.03  -0.12   0.07
    18   6     0.00   0.00   0.00    -0.02  -0.11  -0.04    -0.02  -0.04  -0.04
    19   6     0.00   0.00   0.00    -0.02   0.03   0.04     0.04   0.01  -0.02
    20   8     0.00   0.00   0.00     0.01   0.05   0.04     0.00   0.02   0.02
    21   1     0.00   0.00   0.00    -0.01  -0.12   0.14    -0.10   0.02  -0.09
    22   1     0.00   0.00   0.00     0.27   0.20   0.05     0.16   0.10   0.04
    23   1     0.00   0.00   0.00    -0.20  -0.16  -0.10     0.27   0.18  -0.01
    24   7     0.00   0.00   0.00    -0.01   0.01   0.05    -0.05   0.03  -0.02
    25   1     0.00   0.00   0.00     0.29   0.19  -0.03    -0.09  -0.15   0.02
    26   1     0.00   0.00   0.00    -0.05  -0.12  -0.08     0.00  -0.07   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1437.3599              1469.7298              1475.9215
 Red. masses --      1.4473                 1.2406                 1.2821
 Frc consts  --      1.7617                 1.5790                 1.6456
 IR Inten    --     62.7768                 5.8092                13.1355
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.00     0.00   0.00   0.00     0.10  -0.06  -0.07
     2   6    -0.04   0.09  -0.02     0.00   0.00   0.00    -0.01  -0.02   0.05
     3   1     0.02   0.07   0.04    -0.01   0.00   0.01    -0.31   0.17   0.47
     4   1    -0.03   0.00  -0.03    -0.01   0.01   0.00    -0.36   0.45   0.00
     5   1    -0.08   0.06  -0.05    -0.01   0.00   0.01    -0.41   0.11   0.22
     6   6    -0.02   0.08  -0.11     0.00   0.00   0.00    -0.01   0.02  -0.05
     7   7    -0.02  -0.06  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
     8   1     0.43  -0.38   0.48    -0.01   0.01  -0.02    -0.05   0.10  -0.20
     9   1     0.26  -0.04   0.20    -0.01   0.00   0.00    -0.06   0.01  -0.04
    10   1    -0.34   0.15  -0.13     0.01   0.00   0.00     0.07  -0.04   0.03
    11   8     0.00  -0.03   0.05     0.00   0.00   0.00     0.00  -0.01   0.02
    12   1     0.26  -0.17   0.14     0.01   0.00   0.00     0.07  -0.04   0.04
    13   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    14   1    -0.01  -0.02  -0.01    -0.02  -0.08  -0.08     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.12  -0.15   0.56     0.00   0.00  -0.02
    17   6     0.00   0.00   0.00     0.00   0.01   0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01   0.07  -0.11     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.03  -0.47   0.26     0.00   0.02  -0.01
    22   1     0.00   0.00   0.00     0.06   0.04   0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.22  -0.27   0.43     0.01   0.01  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1509.2721              1528.4830              1544.2892
 Red. masses --      1.8959                 1.5726                 1.0492
 Frc consts  --      2.5445                 2.1647                 1.4742
 IR Inten    --     72.1973                54.8139                15.6146
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.07   0.02     0.00   0.00   0.00    -0.02  -0.03  -0.04
     2   6     0.01   0.06  -0.09     0.00   0.00   0.00    -0.03   0.00  -0.02
     3   1     0.08   0.49   0.18     0.00   0.01   0.00     0.28   0.12  -0.31
     4   1    -0.13   0.01  -0.03     0.00  -0.01   0.00     0.46   0.31   0.42
     5   1    -0.38   0.30  -0.32     0.00   0.00  -0.01    -0.32  -0.03   0.46
     6   6     0.06  -0.11   0.19     0.00   0.00   0.00     0.00  -0.01   0.01
     7   7    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.01
     8   1     0.09  -0.16   0.33     0.00   0.00   0.00     0.05  -0.05  -0.01
     9   1     0.10  -0.05   0.03     0.00   0.00   0.00    -0.01  -0.01  -0.01
    10   1    -0.04   0.05  -0.07    -0.01   0.00   0.00     0.01   0.00   0.00
    11   8    -0.02   0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.27   0.17  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.06   0.19   0.12     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    16   1    -0.01   0.01   0.03     0.47  -0.33   0.05    -0.01   0.01   0.02
    17   6     0.00   0.00   0.00    -0.01  -0.05  -0.04     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.06   0.13   0.12     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.01   0.06   0.02     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.03  -0.05  -0.04     0.00   0.00   0.00
    21   1    -0.02  -0.03   0.01    -0.13   0.17  -0.12    -0.03  -0.01   0.00
    22   1     0.00   0.00   0.00    -0.22  -0.16  -0.05     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01  -0.01  -0.05     0.00   0.00   0.00
    24   7     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.20  -0.59  -0.19     0.01   0.00  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1546.6666              1558.6107              1565.7503
 Red. masses --      1.0440                 1.2312                 1.6410
 Frc consts  --      1.4715                 1.7622                 2.3704
 IR Inten    --     11.2131                64.4414               122.4706
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.02   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.05   0.08     0.00   0.00   0.00
     3   1     0.02   0.03  -0.01     0.24   0.54  -0.05     0.01   0.01   0.00
     4   1     0.03   0.00   0.02     0.26  -0.36  -0.05     0.01  -0.01   0.00
     5   1    -0.03   0.01   0.00    -0.28   0.29  -0.40     0.00   0.01  -0.01
     6   6     0.00   0.00   0.00    -0.03   0.05  -0.08     0.00   0.00  -0.01
     7   7     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00  -0.01    -0.04   0.08  -0.24     0.00   0.00  -0.01
     9   1     0.00   0.00   0.00    -0.11   0.04  -0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.06  -0.05   0.05    -0.01   0.00   0.00
    11   8     0.00   0.00   0.00     0.01  -0.02   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.09  -0.06   0.05     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    14   1     0.00   0.04  -0.06     0.00  -0.01   0.00     0.07   0.24   0.22
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    16   1     0.28  -0.16  -0.43    -0.01   0.00   0.02    -0.35   0.27  -0.01
    17   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.08  -0.09
    18   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.06   0.13   0.12
    19   6    -0.04   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.03
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.05  -0.04
    21   1     0.63   0.25   0.10    -0.03   0.00  -0.01     0.20  -0.36   0.29
    22   1     0.03   0.02   0.00     0.00   0.00   0.00    -0.18  -0.13  -0.05
    23   1     0.01   0.02   0.04     0.00   0.00   0.00     0.00  -0.02  -0.06
    24   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    25   1    -0.02   0.03   0.00     0.00   0.00   0.00     0.08  -0.01   0.00
    26   1    -0.13  -0.01   0.46     0.01   0.00  -0.03     0.10   0.45   0.33
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1708.5052              1710.1795              1795.3305
 Red. masses --      1.0976                 1.0895                 9.3945
 Frc consts  --      1.8877                 1.8775                17.8407
 IR Inten    --     87.0684               118.0608              1074.0332
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00   0.01     0.01  -0.01  -0.02    -0.01   0.00   0.01
     3   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01  -0.01     0.00   0.01   0.01     0.00  -0.01   0.00
     5   1     0.01   0.00   0.00    -0.02   0.01   0.00     0.01   0.00   0.00
     6   6    -0.01   0.00   0.00     0.02  -0.01   0.00     0.13  -0.02  -0.04
     7   7     0.01   0.00   0.02    -0.02   0.01  -0.06     0.01   0.00   0.00
     8   1     0.01  -0.01   0.01    -0.03   0.01  -0.01     0.00   0.00   0.00
     9   1    -0.10  -0.12  -0.20     0.26   0.31   0.50     0.00   0.02   0.01
    10   1     0.02   0.17  -0.20    -0.05  -0.42   0.52    -0.05   0.00   0.02
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.04   0.03
    13   8     0.01   0.00   0.00    -0.01   0.00   0.00    -0.08   0.01   0.02
    14   1     0.02   0.02   0.05     0.01   0.01   0.02    -0.05   0.05   0.16
    15   8    -0.01   0.00   0.01     0.00   0.00   0.00    -0.36  -0.04   0.18
    16   1     0.00   0.00   0.03     0.00   0.00   0.01     0.00  -0.01   0.00
    17   6     0.01  -0.01  -0.01     0.01   0.00  -0.01    -0.05   0.04   0.06
    18   6     0.03   0.01   0.00     0.00   0.00   0.00     0.63   0.07  -0.30
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.03   0.01
    21   1    -0.02  -0.03   0.01    -0.01  -0.01   0.00    -0.03   0.07  -0.05
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33   0.21   0.04
    23   1     0.17   0.32   0.54     0.07   0.13   0.22    -0.06  -0.09  -0.15
    24   7    -0.02  -0.06  -0.02    -0.01  -0.02  -0.01     0.01   0.01  -0.01
    25   1    -0.08   0.63  -0.14    -0.03   0.25  -0.05    -0.05  -0.24   0.05
    26   1     0.00  -0.01  -0.02     0.00   0.00  -0.01     0.02   0.00  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1826.8154              3149.3525              3150.0735
 Red. masses --      9.8970                 1.0379                 1.0360
 Frc consts  --     19.4601                 6.0652                 6.0567
 IR Inten    --    527.6837                16.1203                 9.6315
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02  -0.04  -0.03     0.00   0.00   0.00
     2   6    -0.06  -0.02   0.07     0.00   0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.01   0.00    -0.32   0.11  -0.29    -0.01   0.00  -0.01
     4   1     0.01  -0.04   0.00    -0.23  -0.26   0.42    -0.01  -0.01   0.02
     5   1     0.02  -0.01  -0.02     0.33   0.58   0.22     0.01   0.03   0.01
     6   6     0.68  -0.10  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.00  -0.01    -0.05  -0.08  -0.03     0.00   0.00   0.00
     9   1    -0.16  -0.04  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.10  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.07   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.32  -0.18   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.41   0.06   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01  -0.01  -0.03     0.00   0.00   0.00     0.03  -0.01   0.00
    15   8     0.08   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01  -0.01   0.00    -0.01  -0.02   0.00     0.29   0.37   0.08
    17   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.13  -0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.04
    20   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.02  -0.01   0.01    -0.01   0.01   0.02     0.19  -0.29  -0.44
    22   1    -0.06  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.03   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.02  -0.02   0.03     0.03  -0.01   0.01    -0.62   0.22  -0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3171.2038              3197.7045              3228.0635
 Red. masses --      1.0840                 1.0874                 1.1039
 Frc consts  --      6.4226                 6.5513                 6.7772
 IR Inten    --      6.2996                 4.9653                18.4404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.00   0.00     0.06   0.07  -0.02
     2   6    -0.04  -0.07  -0.03     0.00   0.00   0.00     0.01   0.01   0.00
     3   1    -0.07   0.02  -0.07     0.00   0.00   0.00    -0.12   0.06  -0.12
     4   1    -0.05  -0.06   0.10     0.00   0.00   0.00    -0.29  -0.32   0.56
     5   1    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.30  -0.55  -0.21
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.49   0.80   0.31     0.00   0.00   0.00    -0.06  -0.10  -0.04
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.90  -0.34   0.14     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.05  -0.07  -0.02     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.08   0.03  -0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.04   0.07   0.11     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.11   0.04  -0.02     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3234.5766              3248.9043              3249.2949
 Red. masses --      1.1049                 1.1041                 1.1033
 Frc consts  --      6.8112                 6.8663                 6.8631
 IR Inten    --      8.3836                 8.0282                10.6352
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.63  -0.22   0.56
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.19  -0.20   0.33
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.18   0.06
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.18   0.07  -0.03     0.05  -0.02   0.01     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.04  -0.08  -0.02     0.53   0.68   0.13     0.00   0.00   0.00
    17   6     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.07  -0.04  -0.04    -0.05  -0.06  -0.04     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.23   0.36   0.56    -0.14   0.19   0.31     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.61   0.22  -0.13     0.26  -0.11   0.05     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3603.9324              3618.1613              3683.2746
 Red. masses --      1.0542                 1.0536                 1.0920
 Frc consts  --      8.0671                 8.1263                 8.7286
 IR Inten    --     44.6109                53.8079                73.1181
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00  -0.02  -0.06     0.00   0.00   0.00    -0.03  -0.07   0.01
     8   1     0.01   0.01   0.01     0.00   0.00   0.00     0.01   0.01   0.00
     9   1    -0.20  -0.40   0.31     0.00   0.01   0.00     0.32   0.60  -0.49
    10   1     0.25   0.63   0.49     0.00  -0.01  -0.01     0.15   0.40   0.33
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.01  -0.01    -0.27   0.61  -0.32     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.01  -0.05  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.01     0.10   0.11   0.65     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3686.0036              3884.2582              3893.8644
 Red. masses --      1.0934                 1.0655                 1.0655
 Frc consts  --      8.7527                 9.4717                 9.5180
 IR Inten    --     84.9548               261.4402               224.6391
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.05
    12   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.47  -0.32   0.82
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.02  -0.03  -0.05     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.34   0.52   0.78     0.00  -0.01  -0.01
    23   1     0.25  -0.56   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    24   7    -0.03   0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.10   0.15   0.72     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  7 and mass  14.00307
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2710.025104790.520025704.90785
           X            0.99917  -0.02226  -0.03416
           Y            0.02247   0.99973   0.00559
           Z            0.03403  -0.00635   0.99940
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03196     0.01808     0.01518
 Rotational constants (GHZ):           0.66595     0.37673     0.31635
 Zero-point vibrational energy     610861.9 (Joules/Mol)
                                  145.99951 (Kcal/Mol)
 Warning -- explicit consideration of  25 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     39.00    41.54    63.23    74.28    95.71
          (Kelvin)            142.56   162.32   190.81   220.49   258.35
                              289.08   317.75   341.81   345.14   383.94
                              422.40   432.10   450.77   530.05   542.72
                              676.52   746.83   770.95   807.71   864.78
                              896.10   921.21   941.30  1012.80  1026.40
                             1112.33  1134.79  1223.66  1230.46  1397.98
                             1410.43  1543.07  1546.77  1589.66  1605.05
                             1700.24  1702.54  1724.61  1781.99  1808.58
                             1815.82  1875.47  1896.02  1985.09  1996.09
                             2041.44  2068.04  2114.61  2123.52  2171.50
                             2199.14  2221.88  2225.31  2242.49  2252.76
                             2458.15  2460.56  2583.08  2628.38  4531.21
                             4532.25  4562.65  4600.78  4644.46  4653.83
                             4674.44  4675.00  5185.25  5205.72  5299.40
                             5303.33  5588.57  5602.40
 
 Zero-point correction=                           0.232665 (Hartree/Particle)
 Thermal correction to Energy=                    0.249879
 Thermal correction to Enthalpy=                  0.250823
 Thermal correction to Gibbs Free Energy=         0.184593
 Sum of electronic and zero-point Energies=          -2747.368202
 Sum of electronic and thermal Energies=             -2747.350988
 Sum of electronic and thermal Enthalpies=           -2747.350044
 Sum of electronic and thermal Free Energies=        -2747.416273
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.801             59.747            139.392
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.671
 Vibrational            155.024             53.786             62.599
 Vibration     1          0.593              1.984              6.031
 Vibration     2          0.593              1.984              5.906
 Vibration     3          0.595              1.980              5.073
 Vibration     4          0.596              1.977              4.754
 Vibration     5          0.598              1.970              4.254
 Vibration     6          0.604              1.950              3.472
 Vibration     7          0.607              1.939              3.220
 Vibration     8          0.613              1.921              2.908
 Vibration     9          0.619              1.899              2.632
 Vibration    10          0.629              1.867              2.333
 Vibration    11          0.638              1.839              2.125
 Vibration    12          0.648              1.809              1.952
 Vibration    13          0.656              1.783              1.821
 Vibration    14          0.657              1.779              1.804
 Vibration    15          0.672              1.734              1.617
 Vibration    16          0.688              1.686              1.453
 Vibration    17          0.693              1.673              1.415
 Vibration    18          0.701              1.648              1.345
 Vibration    19          0.741              1.537              1.086
 Vibration    20          0.748              1.519              1.050
 Vibration    21          0.827              1.316              0.737
 Vibration    22          0.874              1.208              0.612
 Vibration    23          0.891              1.171              0.574
 Vibration    24          0.917              1.115              0.521
 Vibration    25          0.959              1.030              0.448
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.123899D-84        -84.906931       -195.505434
 Total V=0       0.129218D+23         22.111323         50.913202
 Vib (Bot)       0.111580D-99        -99.952414       -230.148939
 Vib (Bot)    1  0.763969D+01          0.883076          2.033357
 Vib (Bot)    2  0.717210D+01          0.855646          1.970198
 Vib (Bot)    3  0.470668D+01          0.672715          1.548983
 Vib (Bot)    4  0.400375D+01          0.602466          1.387230
 Vib (Bot)    5  0.310175D+01          0.491607          1.131968
 Vib (Bot)    6  0.207161D+01          0.316308          0.728327
 Vib (Bot)    7  0.181433D+01          0.258716          0.595716
 Vib (Bot)    8  0.153623D+01          0.186456          0.429331
 Vib (Bot)    9  0.132191D+01          0.121203          0.279079
 Vib (Bot)   10  0.111873D+01          0.048726          0.112196
 Vib (Bot)   11  0.992075D+00         -0.003455         -0.007956
 Vib (Bot)   12  0.895335D+00         -0.048015         -0.110558
 Vib (Bot)   13  0.826280D+00         -0.082873         -0.190822
 Vib (Bot)   14  0.817446D+00         -0.087541         -0.201571
 Vib (Bot)   15  0.725386D+00         -0.139431         -0.321051
 Vib (Bot)   16  0.650096D+00         -0.187023         -0.430635
 Vib (Bot)   17  0.633122D+00         -0.198513         -0.457092
 Vib (Bot)   18  0.602382D+00         -0.220128         -0.506864
 Vib (Bot)   19  0.494719D+00         -0.305642         -0.703766
 Vib (Bot)   20  0.480253D+00         -0.318530         -0.733442
 Vib (Bot)   21  0.358661D+00         -0.445316         -1.025379
 Vib (Bot)   22  0.311229D+00         -0.506921         -1.167228
 Vib (Bot)   23  0.296838D+00         -0.527480         -1.214567
 Vib (Bot)   24  0.276480D+00         -0.558336         -1.285617
 Vib (Bot)   25  0.248163D+00         -0.605263         -1.393669
 Vib (V=0)       0.116370D+08          7.065840         16.269697
 Vib (V=0)    1  0.815603D+01          0.911479          2.098758
 Vib (V=0)    2  0.768950D+01          0.885898          2.039856
 Vib (V=0)    3  0.523316D+01          0.718764          1.655016
 Vib (V=0)    4  0.453485D+01          0.656563          1.511791
 Vib (V=0)    5  0.364180D+01          0.561316          1.292477
 Vib (V=0)    6  0.263110D+01          0.420137          0.967401
 Vib (V=0)    7  0.238196D+01          0.376935          0.867926
 Vib (V=0)    8  0.211555D+01          0.325423          0.749314
 Vib (V=0)    9  0.191331D+01          0.281786          0.648836
 Vib (V=0)   10  0.172538D+01          0.236885          0.545448
 Vib (V=0)   11  0.161095D+01          0.207082          0.476825
 Vib (V=0)   12  0.152549D+01          0.183409          0.422314
 Vib (V=0)   13  0.146578D+01          0.166070          0.382390
 Vib (V=0)   14  0.145824D+01          0.163828          0.377228
 Vib (V=0)   15  0.138101D+01          0.140198          0.322818
 Vib (V=0)   16  0.132014D+01          0.120619          0.277736
 Vib (V=0)   17  0.130675D+01          0.116192          0.267542
 Vib (V=0)   18  0.128286D+01          0.108178          0.249089
 Vib (V=0)   19  0.120338D+01          0.080404          0.185136
 Vib (V=0)   20  0.119328D+01          0.076744          0.176709
 Vib (V=0)   21  0.111534D+01          0.047405          0.109155
 Vib (V=0)   22  0.108895D+01          0.037008          0.085215
 Vib (V=0)   23  0.108147D+01          0.034016          0.078326
 Vib (V=0)   24  0.107135D+01          0.029932          0.068920
 Vib (V=0)   25  0.105820D+01          0.024567          0.056567
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.308070D+07          6.488649         14.940666
 
                                                 Ala_RR_Trans_Neu_CuCl_3 from scr
 atch
                                                             IR Spectrum
 
     33    33 33       33333333                                      1111111111111111111111111111                                    
     88    66 66       22221111                                      8777555555444433332221111100998877776666555433332222221111      
     98    88 10       44329754                                      2910654420773188106539881077875587105420631776109643208531965422
     44    63 84       99588109                                      7509697489607970842799326552025093344031169078304708110333972497
 
     XX    XX XX       XXXXXXXX                                      XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX    X                                                         XXXXX             XXXXXXX         X   XX       X                
     XX                                                              XX                XX  XX          X                             
     XX                                                              XX                    XX                                        
      X                                                              XX                    XX                                        
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
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                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000444    0.000004071   -0.000003983
      2        6           0.000001434    0.000002210   -0.000002225
      3        1          -0.000001180    0.000005483   -0.000005019
      4        1          -0.000000702    0.000004421   -0.000004097
      5        1          -0.000002705    0.000003247   -0.000002991
      6        6          -0.000001150    0.000004332   -0.000003320
      7        7           0.000002431    0.000002304   -0.000001918
      8        1           0.000003301    0.000003540   -0.000003900
      9        1           0.000003045    0.000001754   -0.000002311
     10        1          -0.000001087    0.000001209   -0.000001909
     11        8          -0.000002623    0.000003784   -0.000003812
     12        1          -0.000003419    0.000004353   -0.000003180
     13        8           0.000000561    0.000001737   -0.000002364
     14        1          -0.000000583   -0.000007346    0.000004057
     15        8           0.000000730   -0.000001051    0.000000865
     16        1          -0.000003606   -0.000003350    0.000004706
     17        6          -0.000000702   -0.000002532    0.000004244
     18        6          -0.000001019   -0.000001287    0.000006625
     19        6          -0.000001046   -0.000001669    0.000002509
     20        8          -0.000002051   -0.000004563    0.000004300
     21        1          -0.000001169   -0.000002896    0.000003458
     22        1          -0.000002961   -0.000003742    0.000003670
     23        1           0.000006235    0.000000247    0.000002230
     24        7           0.000001384   -0.000004337    0.000003242
     25        1           0.000003728   -0.000002096    0.000001271
     26        1          -0.000001063   -0.000001355    0.000000592
     27       29          -0.000000600   -0.000003614    0.000000846
     28       17           0.000005259   -0.000002855   -0.000001583
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007346 RMS     0.000003110
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon Aug  2 17:13:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0205\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\02-Aug-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RR_Trans_Neu
 _CuCl_3 from scratch\\1,2\C,-2.9855725966,1.2812096183,2.338585856\C,-
 2.2899312244,1.0031617611,1.0141795046\H,-3.972135908,0.8339519845,2.3
 511655004\H,-3.0918859717,2.3527071566,2.469670863\H,-2.4138206745,0.8
 835380384,3.1723062826\C,-2.1179506209,-0.4699670252,0.7139927513\N,-0
 .971275274,1.6482132921,0.9044308916\H,-2.9006759792,1.3840972412,0.19
 80886005\H,-1.0967348106,2.6291775919,0.6994931118\H,-0.4901750864,1.6
 021237243,1.7939435238\O,-3.1535773472,-1.2009119424,1.040124615\H,-3.
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 1809977261\H,3.4735397753,-1.020827113,-1.1702621991\O,1.6507375465,0.
 3954009385,0.9597431246\H,2.6785228216,-3.0531861063,0.0140766314\C,2.
 4679440818,-1.051734754,-0.7633102304\C,2.4954380731,-0.4096785738,0.6
 000487188\C,2.0134094704,-2.5049913176,-0.6426699647\O,3.4678421952,-0
 .8066260082,1.3660671654\H,2.041265211,-2.9696557514,-1.6224985612\H,3
 .4142938847,-0.3953859057,2.2359826206\H,2.0478862975,0.4074285997,-2.
 1527600839\N,1.5413485244,-0.2654148545,-1.5938004091\H,1.0604794917,-
 0.861744342,-2.2523207205\H,1.0017660429,-2.5635819975,-0.2528460387\C
 u,0.2084105887,0.7822122049,-0.484380362\Cl,-0.7754696368,1.8155917843
 ,-2.2627195074\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.6008669\S2
 =0.753018\S2-1=0.\S2A=0.750007\RMSD=5.058e-09\RMSF=3.110e-06\ZeroPoint
 =0.232665\Thermal=0.2498788\Dipole=1.8241362,-1.6004034,2.6775485\Dipo
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 0077094,0.3309312,-0.6929358,0.021915,0.0318928,-0.0090825,-0.5957074,
 0.29612,0.0111173,0.0163741,-0.0329989,0.2364905,-0.0122063,-0.0340904
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 ,0.2422367,-1.0740435\Polar=162.7789452,-14.1292139,150.6504582,-3.397
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 I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000
 WAYS THAT DIDN'T WORK.  -- THOMAS A. EDISON
 Job cpu time:       4 days 18 hours 32 minutes  4.8 seconds.
 File lengths (MBytes):  RWF=   1194 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Mon Aug  2 17:13:34 2021.
